CAS 83846-85-9|{4-[(4-methylphenyl)thio]phenyl}(phenyl)methanone|{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone|{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone|Quantacure BMS|4-(4-Tolyl...

General Information

Structure

Molecular Formula

C₂₀H₁₆OS

Molecular Mass

304.40544

Exact Mass

304.09218613

Charge

InChI

InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3

InChIKey

DBHQYYNDKZDVTN-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1

Isomeric Smiles

S(c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.13477

LogD (pH = 7.4)

6.13477

Log P

6.13477

Molar Refractivity

94.3588

Polarizability

36.448757

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

{4-[(4-methylphenyl)thio]phenyl}(phenyl)methanoneQuantacure BMS4-(4-Tolylthio)benzophenone[4-[(4-Methylphenyl)thio]phenyl]phenylmethanone4-(p-Tolylthio)benzophenoneKayacure BMS4-(4-Methylphenylthio)benzophenone4-Benzoyl-4'-methyldiphenyl ThioetherSpeedcure BMSPhenyl (p-Tolylthio)phenyl Ketone4-Benzoyl-4'-methyldiphenyl Sulfide

IUPAC Traditional name

{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone

IUPAC name

{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone

Names and Identifiers

Registration numbers

PubChem CID

174341

PubChem SID

162072817

CAS Number

83846-85-9