2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid

C₈H₁₀N₂O₂SCAS 55749-30-9198.24 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₈H₁₀N₂O₂S
Molar mass: 198.24 g/mol
Exact mass: 198.0463 Da
Melting point: 112–113 °C
logP: 1.27Crippen 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 damage95.2% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

55749-30-9

SMILES

Cc1cc(C)nc(SCC(=O)O)n1

InChIKey

ZISGTWODACVVLQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)

Weigh it out

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

Names and synonyms

9 names

2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]acetic acid
Acetic acid, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-
Acetic acid, [(4,6-dimethyl-2-pyrimidinyl)thio]-
NSC 100732
[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid
2-[(4,6-Dimethylpyrimidinyl)-2-thio]acetic acid
(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-aceticacid
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetic acid

Work with 2-((4,6-Dimethyl-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-Methyl-2-pyrimidinyl)thio]acetic acid46118-95-069 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-054 % similar (4-Pyridylthio)acetic acid10351-19-649 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-047 % similar (Phenylthio)acetic acid103-04-844 % similar 3,5-Dimethyl-1H-pyrazole-1-acetic acid16034-49-444 % similar Thiotriazolin357172-63-543 % similar 3-Methyl-5-isoxazoleacetic acid 9819668-85-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-(methylthio)pyrimidine-5-carboxylate73781-88-1

Elsewhere

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