2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 54775
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: c1(c(c2c(s1)CCCC2)C#N)n1cccc1
• Canonical SMILES: N#Cc1c(sc2c1CCCC2)n1cccc1
• InChI: InChI=1S/C13H12N2S/c14-9-11-10-5-1-2-6-12(10)16-13(11)15-7-3-4-8-15/h3-4,7-8H,1-2,5-6H2
• InChIKey: ILTJBWKQAIWNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-(pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Synonyms: 2-(1H-Pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Database IDs

• CAS Number: 26176-18-1
• MDL Number: MFCD00278545
• PubChem SID: 162059538
• PubChem CID: 714995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3469
• LogD (pH = 7.4): 3.3469
• Log P: 3.3469
• Molar Refractivity: 75.218 cm^3
• Polarizability: 24.600506 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false