2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 26768
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(c(sc2c1CCC(C2)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C15H14N2S/c16-9-13-12-7-6-11(8-14(12)18-15(13)17)10-4-2-1-3-5-10/h1-5,11H,6-8,17H2
• InChIKey: ZQJVUOUXDIKOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Synonyms: 2-Amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD02656574
• PubChem SID: 160990075
• PubChem CID: 4384255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9523706
• LogD (pH = 7.4): 3.9523706
• Log P: 3.9523706
• Molar Refractivity: 74.8096 cm^3
• Polarizability: 27.939337 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false