ContaminantDB: L-Proline, 4-(phenylthio)-, (4S)-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:36:37 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043112

Identification

Common Name

L-Proline, 4-(phenylthio)-, (4S)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Phenylsulfanyl)pyrrolidine-2-carboxylate	Generator
4-(Phenylsulphanyl)pyrrolidine-2-carboxylate	Generator
4-(Phenylsulphanyl)pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₁₁H₁₃NO₂S

Average Molecular Mass

223.290 g/mol

Monoisotopic Mass

223.067 g/mol

CAS Registry Number

81653-77-2

IUPAC Name

4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

Traditional Name

4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

SMILES

OC(=O)C1CC(CN1)SC1=CC=CC=C1

InChI Identifier

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)

InChI Key

PCIUUPKYZVILEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Aryl thioether
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Thiophenol ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Thioether
Azacycle
Sulfenyl compound
Organoheterocyclic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.88	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.11 m³·mol⁻¹	ChemAxon
Polarizability	23.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-074i-0790000000-033d188cc393a72d0010	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-2920000000-e57058afb27db9a4ee66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9400000000-252fd1d934db7f5a5453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-6ba6e56d6d379a1deeba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c29-2910000000-5a56ff0e40049cf09bdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-e85a75d14f0cfb40ab01	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

12849526

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

L-Proline, 4-(phenylthio)-, (4S)- (CHEM043112)

Structure for CHEM043112: L-Proline, 4-(phenylthio)-, (4S)-