1-[(cyclohexylmethyl)sulfanyl]ethan-1-one

• ChemBase ID: 149140
• Molecular Formular: C9H16OS
• Molecular Mass: 172.28774
• Monoisotopic Mass: 172.09218613
• SMILES: CC(=O)SCC1CCCCC1
• Canonical SMILES: CC(=O)SCC1CCCCC1
• InChI: InChI=1S/C9H16OS/c1-8(10)11-7-9-5-3-2-4-6-9/h9H,2-7H2,1H3
• InChIKey: SARKVIALWOJVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclohexylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(cyclohexylmethyl)sulfanyl]ethanone
• Synonyms: Cyclohexylmethanethiol acetate; 环己基甲硫醇乙酸

Database IDs

• CAS Number: 107512-01-6
• MDL Number: MFCD03094019
• PubChem SID: 162243308; 24878833
• PubChem CID: 4124839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.687683
• LogD (pH = 7.4): 2.687683
• Log P: 2.687683
• Molar Refractivity: 49.5027 cm^3
• Polarizability: 19.752209 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-239 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.003 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(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: C6H11CH2SCOCH3

DETAILS

Sigma Aldrich - 545562

Packaging
1 g in glass bottle