4-(Methylthio)benzenethiol

C₇H₈S₂CAS 1122-97-0156.26 g/mol

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Properties

Molecular formula: C₇H₈S₂
Molar mass: 156.26 g/mol
Exact mass: 156.0067 Da
Melting point: 40–43 °C
Boiling point: 93–95 °C (at 1.5 Torr)
logP: 2.70Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

1122-97-0

SMILES

CSc1ccc(S)cc1

InChIKey

KYMOWQQIZINTJZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

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

Names and synonyms

7 names

Benzenethiol, 4-(methylthio)-
Benzenethiol, p-(methylthio)-
4-(Methylthio)phenyl mercaptan
p-(Methylthio)benzenethiol
4-(Methylsulfanyl)thiophenol
4-(Methylsulfanyl)benzenethiol
4-Methylsulfanylbenzenthiol

Work with 4-(Methylthio)benzenethiol

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

4,4'-Thiodibenzenethiol19362-77-757 % similar Methyl p-tolyl sulfide623-13-252 % similar Thioanisole100-68-550 % similar 4-Bromothioanisole104-95-050 % similar 4-(Methylthio)aniline104-96-150 % similar 4-(Methylthio)phenol1073-72-950 % similar 1-Chloro-4-(methylthio)benzene123-09-150 % similar 1-Iodo-4-(methylsulfanyl)benzene35371-03-050 % similar

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

Same formula

Methyl phenyl disulfide14173-25-2 Toluene-3,4-dithiol496-74-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook