(prop-2-ene-1-sulfinyl)benzene

• ChemBase ID: 109798
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: C=CCS(=O)c1ccccc1
• Canonical SMILES: C=CCS(=O)c1ccccc1
• InChI: InChI=1S/C9H10OS/c1-2-8-11(10)9-6-4-3-5-7-9/h2-7H,1,8H2
• InChIKey: RLLJHMBTZSGFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-ene-1-sulfinyl)benzene
• IUPAC Traditional name: (prop-2-ene-1-sulfinyl)benzene
• Synonyms: ALLYL PHENYL SULFOXIDE

Database IDs

• CAS Number: 19093-37-9
• PubChem SID: 162095280
• PubChem CID: 87928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5900995
• LogD (pH = 7.4): 1.5900995
• Log P: 1.5900995
• Molar Refractivity: 49.5545 cm^3
• Polarizability: 19.219053 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212618

MP Biomedicals Rare Chemical collection