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

• ChemBase ID: 82563
• Molecular Formular: C12H13NOS2
• Molecular Mass: 251.36772
• Monoisotopic Mass: 251.04385604
• SMILES: s1c(c2c(c1C#N)CC(CC2=O)(C)C)SC
• Canonical SMILES: N#Cc1sc(c2c1CC(C)(C)CC2=O)SC
• InChI: InChI=1S/C12H13NOS2/c1-12(2)4-7-9(6-13)16-11(15-3)10(7)8(14)5-12/h4-5H2,1-3H3
• InChIKey: REHLIMHCZVPSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-50-3
• MDL Number: MFCD00084980
• PubChem SID: 162069682
• PubChem CID: 2778753

CALCULATED PROPERTIES

• Acid pKa: 16.857073
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4313815
• LogD (pH = 7.4): 3.4313815
• Log P: 3.4313815
• Molar Refractivity: 67.8807 cm^3
• Polarizability: 26.127256 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%