(4-Isopropyl)thiophenol

C₉H₁₂SCAS 4946-14-9152.25 g/mol

Open in Covalent MOL file

Thiol

Properties

Molecular formula: C₉H₁₂S
Molar mass: 152.25 g/mol
Exact mass: 152.0660 Da
logP: 3.10Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage85.1% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

4946-14-9

SMILES

CC(C)C1=CC=C(C=C1)S

InChIKey

APDUDRFJNCIWAG-UHFFFAOYSA-N

InChI

InChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3

Weigh it out

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

Names and synonyms

1 names

4-Isopropylbenzenethiol

Work with (4-Isopropyl)thiophenol

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

1,4-Diisopropylbenzene100-18-567 % similar 4,4'-Diisopropylbiphenyl18970-30-457 % similar 4-Isopropylpyridine696-30-052 % similar P-Cymene99-87-652 % similar 1-Iodo-4-isopropylbenzene17356-09-150 % similar 1-Bromo-4-isopropylbenzene586-61-850 % similar 1,4-Benzenedithiol624-39-550 % similar Cumene98-82-850 % similar

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

Same formula

2,4,6-Trimethylthiophenol1541-10-2 2-Phenylpropane-2-thiol16325-88-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook