3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile

• ChemBase ID: 82608
• Molecular Formular: C13H15NOS2
• Molecular Mass: 265.3943
• Monoisotopic Mass: 265.05950611
• SMILES: s1c(c2c(c1C#N)CC(CC2=O)(C)C)SCC
• Canonical SMILES: CCSc1sc(c2c1C(=O)CC(C2)(C)C)C#N
• InChI: InChI=1S/C13H15NOS2/c1-4-16-12-11-8(10(7-14)17-12)5-13(2,3)6-9(11)15/h4-6H2,1-3H3
• InChIKey: MBSBTZDYHQSAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
• IUPAC Traditional name: 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
• Synonyms: 3-(ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile

Database IDs

• CAS Number: 175202-70-7
• MDL Number: MFCD00084979
• PubChem SID: 162069727
• PubChem CID: 2778826

CALCULATED PROPERTIES

• Acid pKa: 16.85223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6844115
• LogD (pH = 7.4): 3.6844115
• Log P: 3.6844115
• Molar Refractivity: 72.6785 cm^3
• Polarizability: 27.965342 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true