CAS 10351-19-6|4-Pyridinylthioacetic Acid|2-(pyridin-4-ylsulfanyl)acetic acid|4-Pyridylthioacetic Acid|4-Pyridylthioacetic Acid|4-Pyridylmercaptoacetic Acid|(pyridin-4-ylsulfanyl)acetic acid|4-Pyrid...

General Information

Structure

Molecular Formula

C₇H₇NO₂S

Molecular Mass

169.20098

Exact Mass

169.01974947

Charge

InChI

InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)

InChIKey

PGUPJAPHYIEKLT-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CSc1ccncc1

Isomeric Smiles

OC(=O)CSc1ccncc1

Calculated Properties

JChem

Acid pKa

3.3121881

H Acceptors

H Donor

LogD (pH = 5.5)

-1.0778702

LogD (pH = 7.4)

-2.6047332

Log P

-0.5463336

Molar Refractivity

42.8922

Polarizability

16.697598

Polar Surface Area

50.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(pyridin-4-ylsulfanyl)acetic acid

Synonyms

4-Pyridinylsulfanylacetic Acid4-Pyridinylthioacetic Acid4-Pyridylmercaptoacetic Acid4-[(Carboxymethyl)thio]pyridine4-Pyridylthioacetic Acid4-Pyridylthioacetic Acid(4-吡啶基硫代)乙酸(4-Pyridylthio)acetic acid[(Pyridin-4-yl)thio]acetic acid 98%[(Pyridin-4-yl)sulphanyl]acetic acid(4-吡啶基硫)乙酸

IUPAC Traditional name

(pyridin-4-ylsulfanyl)acetic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID