CAS 104-18-7|[(4-aminophenyl)sulfanyl]acetic acid|2-[(4-aminophenyl)sulfanyl]acetic acid|S-(4-Aminophenyl)thioglycolic acid|p-AMINOPHENYLMERCAPTOACETIC ACID|2-(4-氨基苯基硫基)乙酸|2-(4-Aminophenylth...

General Information

Structure

Molecular Formula

C₈H₉NO₂S

Molecular Mass

183.22756

Exact Mass

183.03539953

Charge

InChI

InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)

InChIKey

CTPIHHXCACYCIV-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CSc1ccc(cc1)N

Isomeric Smiles

S(c1ccc(cc1)N)CC(=O)O

Calculated Properties

JChem

Acid pKa

3.1945605

H Acceptors

H Donor

LogD (pH = 5.5)

-0.426429

LogD (pH = 7.4)

-1.9927393

Log P

-0.093868375

Molar Refractivity

49.7495

Polarizability

18.717518

Polar Surface Area

63.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

[(4-aminophenyl)sulfanyl]acetic acid

IUPAC name

2-[(4-aminophenyl)sulfanyl]acetic acid

Synonyms

S-(4-Aminophenyl)thioglycolic acidp-AMINOPHENYLMERCAPTOACETIC ACID2-(4-氨基苯基硫基)乙酸2-(4-Aminophenylthio)acetic acid2-(4-氨基苯基硫代)乙酸S-(4-Aminophenyl)thioglycolic acid4-Aminothiophenoxyacetic acid(4-Aminophenylthio)acetic acid(4-氨基苯基硫)乙酸

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

EC Number

PubChem CID