1-(thiophen-2-ylsulfanyl)propan-2-one

• ChemBase ID: 88502
• Molecular Formular: C7H8OS2
• Molecular Mass: 172.26782
• Monoisotopic Mass: 172.00165688
• SMILES: s1cccc1SCC(=O)C
• Canonical SMILES: CC(=O)CSc1cccs1
• InChI: InChI=1S/C7H8OS2/c1-6(8)5-10-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: YZNDRLAITXPMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylsulfanyl)propan-2-one
• IUPAC Traditional name: 1-(thiophen-2-ylsulfanyl)propan-2-one
• Synonyms: (Thien-2-ylthio)acetone

Database IDs

• MDL Number: MFCD00067958
• PubChem SID: 162075448
• PubChem CID: 521033

CALCULATED PROPERTIES

• Acid pKa: 18.624426
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0441759
• LogD (pH = 7.4): 2.0441759
• Log P: 2.0441759
• Molar Refractivity: 44.8659 cm^3
• Polarizability: 17.646484 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C