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

C₇H₈N₂O₂SCAS 46118-95-0184.21 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

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 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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

Names and synonyms

10 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
((4-Methylpyrimidin-2-yl)thio)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 (4-Pyridylthio)acetic acid10351-19-649 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-048 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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