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

• ChemBase ID: 26298
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C#N
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C#N)N
• InChI: InChI=1S/C11H14N2S/c1-2-7-3-4-8-9(6-12)11(13)14-10(8)5-7/h7H,2-5,13H2,1H3
• InChIKey: UJSSIVVJQQNBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 329222-96-0
• MDL Number: MFCD01114964
• PubChem SID: 160989605
• PubChem CID: 591762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2631354
• LogD (pH = 7.4): 3.2631354
• Log P: 3.2631354
• Molar Refractivity: 59.3156 cm^3
• Polarizability: 22.1088 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