Consensus flow list

1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Thiocyanatoacetate

fo-ff165f2b589cd222

Identity

Type
NeutralMolecule
CAS
115-31-1
EC
204-081-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Thiocyanatoacetate

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IXEVGHXRXDBAOB-BREBYQMCSA-N, IXEVGHXRXDBAOB-GBIKHYSHSA-N, IXEVGHXRXDBAOB-OUJBWJOFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3, InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1, InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m0/s1, InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N, C[C@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)CSC#N, C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)CSC#N
IUPAC name chemrof:IUPAC_name 2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester, 2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] ester, 2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] ester, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate, [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate, [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate, [(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate, [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate, [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate
Molecular formula chemrof:molecular_formula C13H19NO2S
Molecular mass chemrof:molecular_mass 253.367
Monoisotopic mass chemrof:monoisotopic_mass 253.11365
SMILES string chemrof:smiles_string CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2

Known URLs

13

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=115-31-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.710 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4040266 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3552 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1321590 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2362906 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S2JCO0983X enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J195.371K enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J195.372I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13218779 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/220601 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3246019 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27288495 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d4986645-ce09-4e0a-9161-36a7c1fce0f4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7255f5c9-d065-4f96-8139-6d1b5048904c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f10365e1-fd27-4737-98ab-76de08055b60 Environmental → Air → Indoor EF 3.1 kg 2
269d7fcd-aa16-4e37-924b-0a30d12656a6 Environmental → Air → Long-term EF 3.1 kg 0
2268c20d-faf3-4000-b2aa-58ac67f52652 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d3a963b3-87dc-41e5-98bc-882971f41d24 Environmental → Air → Unknown EF 3.1 kg 2
123f0879-b41a-49e0-bad6-4b38c21700ca Environmental → Ground → Agricultural EF 3.1 kg 2
9423241d-e64e-49e7-9b51-3827dd054458 Environmental → Ground → Non-agricultural EF 3.1 kg 2
faf4d1f2-916d-42cb-a74b-e95cd3110b76 Environmental → Ground → Unknown EF 3.1 kg 2
4d9ff9ce-1142-4ee0-b6cf-736e31454886 Environmental → Water → Long-term EF 3.1 kg 0
88894265-bd08-4c50-a636-36615de9866d Environmental → Water → Ocean EF 3.1 kg 2
2d6fcd87-e296-4173-9e76-af90c8d05bd9 Environmental → Water → Surface water EF 3.1 kg 2
1eab96e6-2222-42c0-a65e-3e832fac1dee Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "Isobornyl thiocyanatoacetate",
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    {
      "@value": "Terpinyl thiocyanoacetate",
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      "@value": [
        "2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester",
        "2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] ester",
        "[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate",
        "[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate",
        "[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate",
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