2-(acetylsulfanyl)-1-phenylethan-1-one

• ChemBase ID: 148540
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: CC(=O)SCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CSC(=O)C
• InChI: InChI=1S/C10H10O2S/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: YHBPLTWKUZODDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(acetylsulfanyl)-1-phenylethanone
• Synonyms: Phenylacyl-S-thioacetate; 2-Acetylthioacetophenone; 2-乙酰基硫代苯乙酮

Database IDs

• CAS Number: 53392-49-7
• MDL Number: MFCD03094021
• PubChem SID: 162242715; 24878840
• PubChem CID: 849558

CALCULATED PROPERTIES

• Acid pKa: 14.828537
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5980663
• LogD (pH = 7.4): 1.5980663
• Log P: 1.5980663
• Molar Refractivity: 53.7578 cm^3
• Polarizability: 20.920126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5COCH2SCOCH3

DETAILS

Sigma Aldrich - 545678

Packaging
1, 5 g in glass bottle