2-chloro-1-[(4-methylphenyl)sulfanyl]propan-1-one

• ChemBase ID: 10551
• Molecular Formular: C10H11ClOS
• Molecular Mass: 214.71174
• Monoisotopic Mass: 214.02191365
• SMILES: c1c(ccc(c1)SC(=O)C(C)Cl)C
• Canonical SMILES: O=C(C(Cl)C)Sc1ccc(cc1)C
• InChI: InChI=1S/C10H11ClOS/c1-7-3-5-9(6-4-7)13-10(12)8(2)11/h3-6,8H,1-2H3
• InChIKey: YZFIEIFBYLSJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(4-methylphenyl)sulfanyl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[(4-methylphenyl)sulfanyl]propan-1-one
• Synonyms: S-(2-Chloropropionyl)-p-mercaptotoluene

Database IDs

• MDL Number: MFCD03425947
• PubChem SID: 160973858
• PubChem CID: 5006644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6745908
• LogD (pH = 7.4): 3.6745908
• Log P: 3.6745908
• Molar Refractivity: 57.922 cm^3
• Polarizability: 22.57344 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%