4-methylthiophene-3-carbonitrile

• ChemBase ID: 237166
• Molecular Formular: C6H5NS
• Molecular Mass: 123.1756
• Monoisotopic Mass: 123.01427017
• SMILES: c1(c(csc1)C)C#N
• Canonical SMILES: Cc1cscc1C#N
• InChI: InChI=1S/C6H5NS/c1-5-3-8-4-6(5)2-7/h3-4H,1H3
• InChIKey: GJMSUOPXSZFRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 4-methylthiophene-3-carbonitrile
• Synonyms: 4-methylthiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD18415975
• PubChem SID: 164293076
• PubChem CID: 12565786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1232054
• LogD (pH = 7.4): 2.1232054
• Log P: 2.1232054
• Molar Refractivity: 33.9266 cm^3
• Polarizability: 12.578813 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%