4-Methyldiphenyl sulfide

C₁₃H₁₂SCAS 3699-01-2200.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₂S
Molar mass: 200.30 g/mol
Exact mass: 200.0660 Da
logP: 4.15Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.4% of notifiers
H400 Very toxic to aquatic life97.4% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

3699-01-2

SMILES

CC1=CC=C(C=C1)SC2=CC=CC=C2

InChIKey

CPZFPNKPHBCUOB-UHFFFAOYSA-N

InChI

InChI=1S/C13H12S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10H,1H3

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

Names and synonyms

1 names

Benzene, 1-methyl-4-(phenylthio)-

Work with 4-Methyldiphenyl sulfide

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

Diphenyl sulfide139-66-263 % similar 4-Benzoyl-4′-methyldiphenyl sulfide83846-85-962 % similar Toluene108-88-358 % similar p-Tolyl disulfide103-19-557 % similar 1,3,5-Trimethyl-2-(phenylsulfanyl)benzene33667-80-054 % similar 4-Methylbiphenyl644-08-652 % similar 4-tert-Butyldiphenyl sulfide85609-03-652 % similar Methyl p-tolyl sulfide623-13-250 % similar

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

Same formula

2-Methyl diphenyl sulfide13963-35-4 Benzyl phenyl sulfide831-91-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook