1-[(3-chloropropyl)sulfanyl]ethan-1-one

• ChemBase ID: 148409
• Molecular Formular: C5H9ClOS
• Molecular Mass: 152.64236
• Monoisotopic Mass: 152.00626359
• SMILES: CC(=O)SCCCCl
• Canonical SMILES: CC(=O)SCCCCl
• InChI: InChI=1S/C5H9ClOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3
• InChIKey: IOLUCUQNAZTKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloropropyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3-chloropropyl)sulfanyl]ethanone
• Synonyms: 1-[(3-chloropropyl)sulfanyl]ethan-1-one; 3-Chloropropyl thiolacetate; 硫代乙酸氯代丙酯

Database IDs

• CAS Number: 13012-54-9
• EC Number: 235-865-5
• MDL Number: MFCD00001002
• PubChem SID: 162242585; 24851574
• PubChem CID: 83044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2978494
• LogD (pH = 7.4): 1.2978494
• Log P: 1.2978494
• Molar Refractivity: 37.9664 cm^3
• Polarizability: 14.966793 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84 °C/10 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 1.159 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• Hydrophobicity(logP): 1.353

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥90%; 95%
• Grade: technical grade
• Linear Formula: CH3COS(CH2)3Cl

DETAILS

Sigma Aldrich - 192988

Packaging
25 g in glass bottle