(4-Pyridylthio)acetic acid

C₇H₇NO₂SCAS 10351-19-6169.20 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₇H₇NO₂S
Molar mass: 169.20 g/mol
Exact mass: 169.0197 Da
Melting point: 270 °C (decomposes)
logP: 1.26Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

10351-19-6

SMILES

O=C(O)CSc1ccncc1

InChIKey

PGUPJAPHYIEKLT-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

2-(4-Pyridinylthio)acetic acid
Acetic acid, 2-(4-pyridinylthio)-
Acetic acid, (4-pyridylthio)-
Acetic acid, (4-pyridinylthio)-
4-[(Carboxymethyl)thio]pyridine
4-Pyridylthioacetic acid
4-Pyridinylthioacetic acid
4-Pyridinylsulfanylacetic acid
4-Pyridylmercaptoacetic acid
2-(Pyridin-4-ylsulfanyl)acetic acid
2-Pyridin-4-ylsulfanylacetic acid

Work with (4-Pyridylthio)acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(Phenylthio)acetic acid103-04-869 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-761 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-461 % similar 2-[(4-Chlorophenyl)thio]acetic acid3405-88-761 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-061 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-055 % similar 4-Pyridineacetic acid28356-58-353 % similar (4-Pyridylthio)acetyl chloride hydrochloride27230-51-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Amino-3-mercaptobenzoic acid14543-45-4 1-(Methylthio)-3-nitrobenzene2524-76-7 4-Nitrothioanisole701-57-5 2-(Methylthio)nicotinic acid74470-23-8

Elsewhere

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