Consensus flow list

(2rs,4sr)-2-methyl-4-propyl-1,3-oxathiane

fo-64bd430da786a0cb

Identity

Type
NeutralMolecule
CAS
59323-76-1
EC
261-699-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (2rs,4sr)-2-methyl-4-propyl-1,3-oxathiane

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GKGOLPMYJJXRGD-JGVFFNPUSA-N, GKGOLPMYJJXRGD-SFYZADRCSA-N, YDORNACKZYOIBD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCC[C@H]1CCO[C@@H](C)S1
IUPAC name chemrof:IUPAC_name (±)-cis-2-Methyl-4-propyl-1,3-oxathiane
Molecular formula chemrof:molecular_formula C16H32O2S2, C8H16OS
SMILES string chemrof:smiles_string CCCC1CCOC(C)S1

Known URLs

20

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=59323-76-1 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87335 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.056.072 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.114.761 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9047706 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9052260 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183970 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-methyl-4-propyl-13-oxathiane enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/K3U570395A enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031572 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.392B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J304.845D enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J304.846B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44963 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/101010 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/137332601 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6931725 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6931728 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27159538 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27281916 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4a7ba5dd-ca84-4b8f-a281-078feee3e5ca Environmental → Air → Aircraft cruise height EF 3.1 kg 2
db061315-cb56-4ce8-a69d-e2bf9a3f7e4b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
392fd4d1-be5f-487a-b8de-fd473efe2110 Environmental → Air → Indoor EF 3.1 kg 2
9481f436-256c-445b-86b7-a893f4595d1a Environmental → Air → Long-term EF 3.1 kg 0
f3e038cb-d17f-4232-8199-1105c0c62a88 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9e0d16a8-7e9f-4f0b-9980-c1a1bc5d271e Environmental → Air → Unknown EF 3.1 kg 2
9d6dd36c-88cc-4b32-868f-4e6868773d6f Environmental → Ground → Agricultural EF 3.1 kg 2
f7273b41-e411-4593-b131-c60cf43cafa7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
d64deb77-bea1-46ff-b918-5310931937a6 Environmental → Ground → Unknown EF 3.1 kg 2
ca0cf5e8-5067-4aa7-b962-bd237b2891ca Environmental → Water → Long-term EF 3.1 kg 0
c392e4c3-c5c8-4d7a-ada7-c6b03105dfb9 Environmental → Water → Ocean EF 3.1 kg 2
db768dcd-cbba-45ab-a349-ed7511b31930 Environmental → Water → Surface water EF 3.1 kg 2
e147681f-3502-4baf-a57d-ecf84eaf26b1 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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