1-(chloromethyl)-4-(propan-2-ylsulfanyl)benzene

• ChemBase ID: 249151
• Molecular Formular: C10H13ClS
• Molecular Mass: 200.72822
• Monoisotopic Mass: 200.0426491
• SMILES: S(c1ccc(cc1)CCl)C(C)C
• Canonical SMILES: ClCc1ccc(cc1)SC(C)C
• InChI: InChI=1S/C10H13ClS/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
• InChIKey: RVZMKOWZVXAGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(propan-2-ylsulfanyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(isopropylsulfanyl)benzene
• Synonyms: 1-(chloromethyl)-4-(propan-2-ylsulfanyl)benzene

Database IDs

• MDL Number: MFCD21911666
• PubChem SID: 164305061
• PubChem CID: 71758680

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.754532
• LogD (pH = 7.4): 3.754532
• Log P: 3.754532
• Molar Refractivity: 57.9496 cm^3
• Polarizability: 22.551624 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.101

Product Information

• Purity: 95%