2-[(phenylsulfanyl)methyl]cyclopent-2-en-1-one

• ChemBase ID: 149497
• Molecular Formular: C12H12OS
• Molecular Mass: 204.28808
• Monoisotopic Mass: 204.060886
• SMILES: c1ccc(cc1)SCC1=CCCC1=O
• Canonical SMILES: O=C1CCC=C1CSc1ccccc1
• InChI: InChI=1S/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2
• InChIKey: HUDFUXLPNGIURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylsulfanyl)methyl]cyclopent-2-en-1-one
• IUPAC Traditional name: 2-[(phenylsulfanyl)methyl]cyclopent-2-en-1-one
• Synonyms: 2-[(Phenylthio)methyl]-2-cyclopenten-1-one; 2-[(苯基硫醇)甲基]-2-环戊烯-1-酮

Database IDs

• CAS Number: 76047-52-4
• MDL Number: MFCD00012276
• PubChem SID: 162243662; 24858467
• PubChem CID: 549165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1724906
• LogD (pH = 7.4): 3.1724906
• Log P: 3.1724906
• Molar Refractivity: 61.4763 cm^3
• Polarizability: 23.538145 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-150 °C/0.8 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6088(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H5SCH2C5H5(=O)

DETAILS

Sigma Aldrich - 305987

Packaging
1 g in glass bottle