(methanesulfinylmethyl)benzene

• ChemBase ID: 109843
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: CS(=O)Cc1ccccc1
• Canonical SMILES: CS(=O)Cc1ccccc1
• InChI: InChI=1S/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: LISVNGUOWUKZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methanesulfinylmethyl)benzene
• IUPAC Traditional name: (methanesulfinylmethyl)benzene
• Synonyms: BENZYL METHYL SULFOXIDE; [(Methylsulfinyl)methyl]benzene; (+/-)-Benzyl Methyl Sulfoxide; (+/-)-Methyl Benzyl Sulfoxide; Benzyl Methyl Sulfoxide; DS 1; Methyl Benzyl Sulfoxide

Database IDs

• CAS Number: 824-86-2
• PubChem SID: 162096345
• PubChem CID: 69991

CALCULATED PROPERTIES

• Acid pKa: 19.6075
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4687967
• LogD (pH = 7.4): 0.4687967
• Log P: 0.4687967
• Molar Refractivity: 45.3102 cm^3
• Polarizability: 17.628109 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212777

MP Biomedicals Rare Chemical collection