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

• ChemBase ID: 26268
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(c(sc2c1CCC(C2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
• InChIKey: VDMBPDMXBJUYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Synonyms: 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; 2-Amino-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene; 2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile; 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile

Database IDs

• CAS Number: 4225-04-7; 42225-04-7
• MDL Number: MFCD00128282
• PubChem SID: 160989575
• PubChem CID: 591744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8185668
• LogD (pH = 7.4): 2.8185668
• Log P: 2.8185668
• Molar Refractivity: 54.7146 cm^3
• Polarizability: 20.270695 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 1.804
• Hydrophobicity(logP): 2.834

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%