Thioanisole
Properties
- Molecular formula
- C7H8S
- Molar mass
- 124.20 g/mol
- Exact mass
- 124.0347 Da
- Density
- 1.0533 g/mL (at 25 °C)
- Melting point
- 127 °C
- Boiling point
- 193 °C
- logP
- 2.41Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed98.8% of notifiers
- H315 Causes skin irritation89.5% of notifiers
- H317 May cause an allergic skin reaction66.1% of notifiers
- H319 Causes serious eye irritation89.5% of notifiers
- H335 May cause respiratory irritation22.8% of notifiers
- H411 Toxic to aquatic life with long lasting effects66.1% of notifiers
Aggregated from 171 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
100-68-5SMILES
CSc1ccccc1InChIKey
HNKJADCVZUBCPG-UHFFFAOYSA-NInChI
InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
14 names · show all
- Benzene, (methylthio)-
- Sulfide, methyl phenyl
- (Methylthio)benzene
- Anisole, thio-
- Methyl phenyl sulfide
- Phenyl methyl sulfide
- 1-Phenyl-1-thiaethane
- Methylphenyl thioether
- Thioanisol
- Phenylthiomethane
- NSC 57916
- Phenyl methyl thioether
- Methyl phenyl sulfane
- (Methylsulfanyl)benzene
Work with Thioanisole
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Methyl phenyl disulfide14173-25-252 % similar
Methyl p-tolyl sulfide623-13-252 % similar
4-Bromothioanisole104-95-050 % similar
4-(Methylthio)aniline104-96-150 % similar
4-(Methylthio)phenol1073-72-950 % similar
4-(Methylthio)benzenethiol1122-97-050 % similar
1-Chloro-4-(methylthio)benzene123-09-150 % similar
Diphenyl sulfide139-66-250 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds