3-Hydroxybenzenethiol

C₆H₆OSCAS 40248-84-8126.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₆OS
Molar mass: 126.17 g/mol
Exact mass: 126.0139 Da
logP: 1.68Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H317 May cause an allergic skin reaction93% of notifiers
H318 Causes serious eye damage95.3% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

40248-84-8

SMILES

C1=CC(=CC(=C1)S)O

InChIKey

DOFIAZGYBIBEGI-UHFFFAOYSA-N

InChI

InChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

Weigh it out

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

Names and synonyms

1 names

3-Hydroxythiophenol

Work with 3-Hydroxybenzenethiol

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

Resorcinol108-46-360 % similar 1,3-Benzenedithiol626-04-060 % similar 3,3'-Biphenyldiol612-76-052 % similar 3-Chlorophenol108-43-048 % similar 3-Chlorothiophenol2037-31-248 % similar 3-Fluorothiophenol2557-77-948 % similar 3-Fluorophenol372-20-348 % similar M-Cresol108-39-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Mercaptophenol1121-24-0 5-Methyl-2-thiophenecarboxaldehyde13679-70-4 3-Acetylthiophene1468-83-3 3-Methyl-2-thiophenecarboxaldehyde5834-16-2 4-Mercaptophenol637-89-8 2-Acetylthiophene88-15-3

Elsewhere

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