3-(propan-2-ylsulfanyl)benzoyl chloride

• ChemBase ID: 116337
• Molecular Formular: C10H11ClOS
• Molecular Mass: 214.71174
• Monoisotopic Mass: 214.02191365
• SMILES: C(=O)(c1cc(SC(C)C)ccc1)Cl
• Canonical SMILES: CC(Sc1cccc(c1)C(=O)Cl)C
• InChI: InChI=1S/C10H11ClOS/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3
• InChIKey: PVFGAHDHQNCWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-ylsulfanyl)benzoyl chloride
• IUPAC Traditional name: 3-(isopropylsulfanyl)benzoyl chloride
• Synonyms: 3-(isopropylthio)benzoyl chloride

Database IDs

• MDL Number: MFCD16652999
• PubChem SID: 162101193
• PubChem CID: 45496412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3582025
• LogD (pH = 7.4): 3.3582025
• Log P: 3.3582025
• Molar Refractivity: 59.1974 cm^3
• Polarizability: 22.63774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.259

Product Information

• Purity: 95+%