2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid

C13H11NO2SCAS 112811-90-2245.30 g/mol

Open in Covalent MOL file
OHONS
Carboxylic acidSulfide

Properties

Molecular formula
C13H11NO2S
Molar mass
245.30 g/mol
Exact mass
245.0510 Da
Melting point
190–193 °C
logP
3.07Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
112811-90-2
SMILES
O=C(O)c1cccnc1SCc1ccccc1
InChIKey
OJNZDGDYAXCHPB-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)

Weigh it out

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

Names and synonyms

4 names
  • 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
  • 2-(Phenylmethylthio)-3-pyridinecarboxylic acid
  • 2-Benzylsulfanylpyridine-3-carboxylic acid
  • 2-(Benzylsulfanyl)pyridine-3-carboxylic acid

Work with 2-[(Phenylmethyl)thio]-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-(Phenylthio)-3-pyridinecarboxylic acid35620-72-563 % similar 2-(Propylthio)nicotinic acid175135-22-563 % similar 2-(Methylthio)nicotinic acid74470-23-859 % similar 2-Phenyl-3-pyridinecarboxylic acid33421-39-554 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-653 % similar Quinolinic acid339155-13-450 % similar Quinolinic acid89-00-950 % similar 2-Phenoxynicotinic acid35620-71-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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