1-[(2-chloroprop-2-en-1-yl)sulfanyl]ethan-1-one

• ChemBase ID: 65378
• Molecular Formular: C5H7ClOS
• Molecular Mass: 150.62648
• Monoisotopic Mass: 149.99061352
• SMILES: O=C(C)SCC(=C)Cl
• Canonical SMILES: ClC(=C)CSC(=O)C
• InChI: InChI=1S/C5H7ClOS/c1-4(6)3-8-5(2)7/h1,3H2,2H3
• InChIKey: YJNWQXNLWIKNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloroprop-2-en-1-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(2-chloroprop-2-en-1-yl)sulfanyl]ethanone
• Synonyms: S-(2-Chloroallyl)thioacetate

Database IDs

• CAS Number: 24891-77-8
• MDL Number: MFCD18839251
• PubChem SID: 162031117
• PubChem CID: 56776995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3855053
• LogD (pH = 7.4): 1.3855053
• Log P: 1.3855053
• Molar Refractivity: 37.7906 cm^3
• Polarizability: 14.729118 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: 90%