[(methylsulfanyl)methyl]benzene

• ChemBase ID: 107885
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: CSCc1ccccc1
• Canonical SMILES: CSCc1ccccc1
• InChI: InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: OFQPKKGMNWASPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methylsulfanyl)methyl]benzene
• IUPAC Traditional name: benzene, (methylthio)methyl -
• Synonyms: BENZYL METHYL SULFIDE

Database IDs

• CAS Number: 766-92-7
• PubChem SID: 162088335
• PubChem CID: 13016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8442748
• LogD (pH = 7.4): 2.8442748
• Log P: 2.8442748
• Molar Refractivity: 43.5535 cm^3
• Polarizability: 17.11879 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205317

MP Biomedicals Rare Chemical collection