ChemFOnt: Showing chemical card for (Phenylthio)acetic acid (CFc000223193)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:38 UTC

Chemfont ID

CFc000223193

Molecule Identification

Common Name

(Phenylthio)acetic acid

Definition

2-(phenylsulfanyl)acetic acid belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review a small amount of articles have been published on 2-(phenylsulfanyl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Phenylsulfanyl)acetate	Generator
2-(Phenylsulphanyl)acetate	Generator
2-(Phenylsulphanyl)acetic acid	Generator
S-Phenylmercaptoacetic acid	ChEMBL
S-Phenylmercaptoacetate	Generator
phenylthio-Acetate	Generator
(Phenylthio)acetate	Generator
Phenylthioacetate	MeSH
Thiophenoxyacetic acid	MeSH

Chemical Formula

C₈H₈O₂S

Average Molecular Weight

168.21

Monoisotopic Molecular Weight

168.024500672

IUPAC Name

2-(phenylsulfanyl)acetic acid

Traditional Name

phenylthio-acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CSC1=CC=CC=C1

InChI Identifier

InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChI Key

MOTOSAGBNXXRRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
Alkylarylthioether
Benzenoid
Monocyclic benzene moiety
Sulfenyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	2.28	ALOGPS
logP	1.77	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.05 m³·mol⁻¹	ChemAxon
Polarizability	16.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243657

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

53706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59541

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Phenylthio)acetic acid (CFc000223193)

MOL for CFc000223193 ((Phenylthio)acetic acid)

3D MOL for CFc000223193 ((Phenylthio)acetic acid)

3D SDF for CFc000223193 ((Phenylthio)acetic acid)

3D-SDF for CFc000223193 ((Phenylthio)acetic acid)

PDB for CFc000223193 ((Phenylthio)acetic acid)

3D PDB for CFc000223193 ((Phenylthio)acetic acid)

SMILES for CFc000223193 ((Phenylthio)acetic acid)

INCHI for CFc000223193 ((Phenylthio)acetic acid)

Structure for CFc000223193 ((Phenylthio)acetic acid)

3D Structure for CFc000223193 ((Phenylthio)acetic acid)