Consensus flow list

(4s)-4-(phenylsulfanyl)-l-proline

fo-919090bc4f97371c

Identity

Type
NeutralMolecule
CAS
81653-77-2
EC
617-252-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (4s)-4-(phenylsulfanyl)-l-proline

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 PCIUUPKYZVILEM-UWVGGRQHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O=C(O)[C@@H]1C[C@H](Sc2ccccc2)CN1
IUPAC name chemrof:IUPAC_name (4s)-4-(phenylsulfanyl)-l-proline
Molecular formula chemrof:molecular_formula C11H13NO2S
Molecular mass chemrof:molecular_mass 223.297
Monoisotopic mass chemrof:monoisotopic_mass 223.0667
SMILES string chemrof:smiles_string O=C(O)C1CC(Sc2ccccc2)CN1

Known URLs

6

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=81653-77-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.572 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50464052 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J516.135E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11379084 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76417010 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
eafd9558-3d5f-478d-9433-871e47645c58 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e04e0038-c736-4057-a9bd-9bc047dd6a0e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8167a971-b3bc-47b2-98a4-55a503384151 Environmental → Air → Indoor EF 3.1 kg 2
8f4c5e06-ea55-4baf-997e-680421a39e2e Environmental → Air → Long-term EF 3.1 kg 0
3c4393eb-4587-49f4-9668-69ec8a492d6d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7cd0446a-d714-47c8-8114-8033fa23b1a7 Environmental → Air → Unknown EF 3.1 kg 2
2559265c-236f-4031-9cf2-69c262310521 Environmental → Ground → Agricultural EF 3.1 kg 2
b88fab70-b7f4-495c-8337-6a37bb5c97ad Environmental → Ground → Non-agricultural EF 3.1 kg 2
806a8ae3-1278-466c-a24b-27f88dd645f7 Environmental → Ground → Unknown EF 3.1 kg 2
b9d8ac08-c0ab-47c0-89dc-2ad690a1e79c Environmental → Water → Long-term EF 3.1 kg 0
5d1d137b-de25-4f93-96c4-d79cff9ad059 Environmental → Water → Ocean EF 3.1 kg 2
4f669beb-5411-44dc-9dba-23439511e3e5 Environmental → Water → Surface water EF 3.1 kg 2
9a0e994d-62a4-4c96-a2ce-bc4f41ccaa7a 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 
{
  "flow_object_id": "fo-919090bc4f97371c",
  "prefLabel": [
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  ],
  "altLabel": [
    {
      "@value": "(2S,4S)-4-(Phenylthio)pyrrolidine-2-carboxylic acid",
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    },
    {
      "@value": "cis-4-(Phenylthio)-L-proline",
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}

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