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

• ChemBase ID: 26321
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: c1(c(sc2c1CCC(C2)CCC)N)C#N
• Canonical SMILES: CCCC1CCc2c(C1)sc(c2C#N)N
• InChI: InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
• InChIKey: CMJOQDLSCOMRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993616
• PubChem SID: 160989628
• PubChem CID: 2887397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.707704
• LogD (pH = 7.4): 3.707704
• Log P: 3.707704
• Molar Refractivity: 63.9166 cm^3
• Polarizability: 23.948118 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false