2-(Methylthio)nicotinic acid

C₇H₇NO₂SCAS 74470-23-8169.20 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₇H₇NO₂S
Molar mass: 169.20 g/mol
Exact mass: 169.0197 Da
logP: 1.50Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

74470-23-8

SMILES

CSC1=C(C=CC=N1)C(=O)O

InChIKey

COPSJQVPEUUOKY-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)

Weigh it out

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

Work with 2-(Methylthio)nicotinic 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-(Phenylthio)-3-pyridinecarboxylic acid35620-72-563 % similar 2-(Propylthio)nicotinic acid175135-22-563 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-661 % similar 2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid112811-90-259 % similar 2-Methylnicotinic acid3222-56-858 % similar 2-Acetyl-3-pyridinecarboxylic acid89942-59-658 % similar Quinolinic acid339155-13-457 % similar Quinolinic acid89-00-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Pyridylthio)acetic acid10351-19-6 4-Amino-3-mercaptobenzoic acid14543-45-4 1-(Methylthio)-3-nitrobenzene2524-76-7 4-Nitrothioanisole701-57-5

Elsewhere

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