1-(cyclopentylsulfanyl)ethan-1-one

• ChemBase ID: 149247
• Molecular Formular: C7H12OS
• Molecular Mass: 144.23458
• Monoisotopic Mass: 144.060886
• SMILES: CC(=O)SC1CCCC1
• Canonical SMILES: CC(=O)SC1CCCC1
• InChI: InChI=1S/C7H12OS/c1-6(8)9-7-4-2-3-5-7/h7H,2-5H2,1H3
• InChIKey: LSEYTICQPCCBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(cyclopentylsulfanyl)ethanone
• Synonyms: Acetylmercaptocyclopentane; Cyclopentanethiol acetate; 乙酰巯基环戊烷; 环戊硫醇乙酸

Database IDs

• CAS Number: 89896-84-4
• MDL Number: MFCD03094018
• PubChem SID: 162243415; 24878830
• PubChem CID: 4577182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8243238
• LogD (pH = 7.4): 1.8243238
• Log P: 1.8243238
• Molar Refractivity: 40.2201 cm^3
• Polarizability: 16.068216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-196 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: C5H9SCOCH3

DETAILS

Sigma Aldrich - 545538

Packaging
1 g in glass bottle