3-methyl-1-benzothiophene-5-carbonitrile

• ChemBase ID: 234970
• Molecular Formular: C10H7NS
• Molecular Mass: 173.23428
• Monoisotopic Mass: 173.02992023
• SMILES: s1cc(c2c1ccc(C#N)c2)C
• Canonical SMILES: Cc1csc2c1cc(cc2)C#N
• InChI: InChI=1S/C10H7NS/c1-7-6-12-10-3-2-8(5-11)4-9(7)10/h2-4,6H,1H3
• InChIKey: ZTQCBMORZGYXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzothiophene-5-carbonitrile
• IUPAC Traditional name: 3-methyl-1-benzothiophene-5-carbonitrile
• Synonyms: 3-methyl-1-benzothiophene-5-carbonitrile

Database IDs

• MDL Number: MFCD05664868
• PubChem SID: 164290880
• PubChem CID: 23261732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2187881
• LogD (pH = 7.4): 3.2187881
• Log P: 3.2187881
• Molar Refractivity: 50.1609 cm^3
• Polarizability: 20.105185 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%