CAS 4946-14-9|p-Cumyl mercaptan|4-Isopropylthiophenol|4-(Prop-2-yl)benzenethiol|4-(Prop-2-yl)thiophenol|4-(propan-2-yl)benzene-1-thiol|4-Isopropylbenzenethiol|4-Isopropylphenyl mercaptan|4-(propan-2...

General Information

Structure

Molecular Formula

C₉H₁₂S

Molecular Mass

152.25658

Exact Mass

152.06597138

Charge

InChI

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

InChIKey

APDUDRFJNCIWAG-UHFFFAOYSA-N

Canonic Smiles

CC(c1ccc(cc1)S)C

Isomeric Smiles

Sc1ccc(cc1)C(C)C

Calculated Properties

JChem

Acid pKa

6.828505

H Acceptors

H Donor

LogD (pH = 5.5)

3.2923057

LogD (pH = 7.4)

2.6935675

Log P

3.3114622

Molar Refractivity

48.2586

Polarizability

18.862503

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

p-Cumyl mercaptan4-Isopropylthiophenol4-(Prop-2-yl)benzenethiol4-(Prop-2-yl)thiophenol4-Isopropylbenzenethiol4-Isopropylphenyl mercaptan4-异丙基苯硫酚4-Isopropylbenzenethiol4-Isopropyl thiophenol(4-异丙基)苯硫酚4-isopropylbenzenethiol(4-Isopropyl)thiophenol

IUPAC name

4-(propan-2-yl)benzene-1-thiol

IUPAC Traditional name

4-(propan-2-yl)benzenethiol 4-isopropylbenzenethiol

Names and Identifiers

Registration numbers

MDL Number

MFCD00041505

Beilstein Number

1906198

CAS Number

4946-14-9