2-(3-methylphenyl)-4-oxo-6-(prop-2-yn-1-ylsulfanyl)-3,4-dihydro-2H-thiopyran-5-carbaldehyde

• ChemBase ID: 83736
• Molecular Formular: C16H14O2S2
• Molecular Mass: 302.41116
• Monoisotopic Mass: 302.04352169
• SMILES: S1C(=C(C(=O)CC1c1cccc(c1)C)C=O)SCC#C
• Canonical SMILES: C#CCSC1=C(C=O)C(=O)CC(S1)c1cccc(c1)C
• InChI: InChI=1S/C16H14O2S2/c1-3-7-19-16-13(10-17)14(18)9-15(20-16)12-6-4-5-11(2)8-12/h1,4-6,8,10,15H,7,9H2,2H3
• InChIKey: BSRSINPEKDDOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-4-oxo-6-(prop-2-yn-1-ylsulfanyl)-3,4-dihydro-2H-thiopyran-5-carbaldehyde
• IUPAC Traditional name: 6-(3-methylphenyl)-4-oxo-2-(prop-2-yn-1-ylsulfanyl)-5,6-dihydrothiopyran-3-carbaldehyde
• Synonyms: 2-(3-methylphenyl)-4-oxo-6-(prop-2-ynylthio)-3,4-dihydro-2H-thiine-5-carboxaldehyde

Database IDs

• MDL Number: MFCD00179210
• PubChem SID: 162070853
• PubChem CID: 2780842

CALCULATED PROPERTIES

• Molar Refractivity: 95.9957 cm^3
• Polarizability: 32.910397 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.737062
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9326684
• LogD (pH = 7.4): 3.9326684
• Log P: 3.9326684