chempirical

2-(Phenylthio)-3-pyridinecarboxylic acid

C12H9NO2SCAS 35620-72-5231.27 g/mol

Open in Covalent MOL file
OHONS
Carboxylic acidSulfide

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

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-Phenyl-3-pyridinecarboxylic acid33421-39-558 % similar Quinolinic acid89-00-954 % similar 2-Hydroxynicotinic acid609-71-253 % similar 2-Phenoxynicotinic acid35620-71-452 % similar 2-Chloronicotinic acid2942-59-851 % similar 2-Methylnicotinic acid3222-56-851 % similar 2-Mercaptonicotinic acid38521-46-951 % 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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