2-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyloxirane

• ChemBase ID: 86064
• Molecular Formular: C10H11ClOS
• Molecular Mass: 214.71174
• Monoisotopic Mass: 214.02191365
• SMILES: O1C(C1)(CSc1ccc(cc1)Cl)C
• Canonical SMILES: CC1(OC1)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClOS/c1-10(6-12-10)7-13-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
• InChIKey: SSQCJMSDNHVQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyloxirane
• IUPAC Traditional name: 2-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyloxirane
• Synonyms: 2-{[(4-chlorophenyl)thio]methyl}-2-methyloxirane

Database IDs

• MDL Number: MFCD00220909
• PubChem SID: 162073180
• PubChem CID: 2797369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0676656
• LogD (pH = 7.4): 3.0676656
• Log P: 3.0676656
• Molar Refractivity: 57.2078 cm^3
• Polarizability: 22.563087 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true