2-(Phenylthio)-3-pyridinecarboxylic acid

C₁₂H₉NO₂SCAS 35620-72-5231.27 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₁₂H₉NO₂S
Molar mass: 231.27 g/mol
Exact mass: 231.0354 Da
Melting point: 171–171.5 °C
logP: 2.93Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35620-72-5

SMILES

O=C(O)c1cccnc1Sc1ccccc1

InChIKey

MGIDOIDQQMOYTH-UHFFFAOYSA-N

InChI

InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)

Weigh it out

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

Names and synonyms

4 names

3-Pyridinecarboxylic acid, 2-(phenylthio)-
2-(Phenylthio)nicotinic acid
2-Phenylthio-3-pyridinecarboxylic acid
2-(Phenylsulfanyl)pyridine-3-carboxylic acid

Work with 2-(Phenylthio)-3-pyridinecarboxylic 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

2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid112811-90-263 % similar 2-(Methylthio)nicotinic acid74470-23-863 % similar 2-Phenyl-3-pyridinecarboxylic acid33421-39-558 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-657 % similar 2-(Propylthio)nicotinic acid175135-22-556 % similar Quinolinic acid339155-13-454 % similar Quinolinic acid89-00-954 % similar 2-Hydroxynicotinic acid609-71-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitrophenyl phenyl sulfide4171-83-9 4-Nitrophenyl phenyl sulfide952-97-6

Elsewhere

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