chempirical

2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid

C7H8N2O2SCAS 46118-95-0184.21 g/mol

Open in Covalent MOL file
NSOOHN
Carboxylic acidSulfide

Properties

Molecular formula
C7H8N2O2S
Molar mass
184.21 g/mol
Exact mass
184.0306 Da
Melting point
191 °C
logP
0.96Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
46118-95-0
SMILES
Cc1ccnc(SCC(=O)O)n1
InChIKey
CGMJQRAIQBSTCC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)

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

Names and synonyms

9 names
  • Acetic acid, 2-[(4-methyl-2-pyrimidinyl)thio]-
  • Acetic acid, [(4-methyl-2-pyrimidinyl)thio]-
  • 2-(Carboxymethylthio)-4-methylpyrimidine
  • [(4-Methyl-2-pyrimidinyl)sulfanyl]acetic acid
  • NSC 164942
  • 2-[(4-Methylpyrimidin-2-yl)thio]acetic acid
  • [(4-Methyl-2-pyrimidinyl)thio]acetic acid
  • 2-(4-Methylpyrimidin-2-yl)sulfanylacetic acid
  • 2-[(4-Methylpyrimidin-2-yl)sulfanyl]acetic acid

Work with 2-[(4-Methyl-2-pyrimidinyl)thio]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-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid55749-30-969 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-058 % similar 2-(4-Pyridinylthio)acetic acid10351-19-649 % similar 4-Methyl-2-(methylthio)pyrimidine14001-63-946 % similar (Phenylthio)acetic acid103-04-845 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-441 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-740 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-440 % similar

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

Elsewhere

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