1-[(2-methylpropyl)sulfanyl]propan-2-one

• ChemBase ID: 272179
• Molecular Formular: C7H14OS
• Molecular Mass: 146.25046
• Monoisotopic Mass: 146.07653607
• SMILES: O=C(CSCC(C)C)C
• Canonical SMILES: CC(CSCC(=O)C)C
• InChI: InChI=1S/C7H14OS/c1-6(2)4-9-5-7(3)8/h6H,4-5H2,1-3H3
• InChIKey: JCBCXJLZLMQZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylpropyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(2-methylpropyl)sulfanyl]propan-2-one
• Synonyms: 1-[(2-methylpropyl)sulfanyl]propan-2-one

Database IDs

• MDL Number: MFCD12145552
• PubChem SID: 164328089
• PubChem CID: 20760019

CALCULATED PROPERTIES

• Acid pKa: 18.702404
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8603797
• LogD (pH = 7.4): 1.8603797
• Log P: 1.8603797
• Molar Refractivity: 42.4684 cm^3
• Polarizability: 16.75828 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%