chempirical

2-(2-Pyrimidinylthio)acetic acid

C6H6N2O2SCAS 88768-45-0170.19 g/mol

Open in Covalent MOL file
OHOSNN
Carboxylic acidSulfide

Properties

Molecular formula
C6H6N2O2S
Molar mass
170.19 g/mol
Exact mass
170.0150 Da
Melting point
199–200 °C
logP
0.65Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
88768-45-0
SMILES
O=C(O)CSc1ncccn1
InChIKey
NIEOYUNNKKAQKI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)

Weigh it out

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

Names and synonyms

9 names
  • Acetic acid, 2-(2-pyrimidinylthio)-
  • Acetic acid, (2-pyrimidinylthio)-
  • (2-Pyrimidylthio)acetic acid
  • [(Pyrimidin-2-yl)thio]acetic acid
  • 4-Pyrimidylthioacetic acid
  • 2-(Carboxymethylthio)pyrimidine
  • (Pyrimidin-2-ylsulfanyl)acetic acid
  • 2-(Pyrimidin-2-ylsulfanyl)acetic acid
  • 2-Pyrimidin-2-ylsulfanylacetic acid

Work with 2-(2-Pyrimidinylthio)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

2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid46118-95-058 % similar (Phenylthio)acetic acid103-04-855 % similar 2-(4-Pyridinylthio)acetic acid10351-19-655 % similar 2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid55749-30-954 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-445 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-745 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-744 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-444 % similar

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

Elsewhere

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