5-(chloromethyl)-2-methylthiophene-3-carbonitrile

• ChemBase ID: 801590
• Molecular Formular: C7H6ClNS
• Molecular Mass: 171.64724
• Monoisotopic Mass: 170.99094788
• SMILES: s1c(c(cc1CCl)C#N)C
• Canonical SMILES: ClCc1sc(c(c1)C#N)C
• InChI: InChI=1S/C7H6ClNS/c1-5-6(4-9)2-7(3-8)10-5/h2H,3H2,1H3
• InChIKey: SOGPNUHNIOHBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)-2-methylthiophene-3-carbonitrile
• Synonyms: 5-(CHLOROMETHYL)-2-METHYLTHIOPHENE-3-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9753263
• LogD (pH = 7.4): 2.9753263
• Log P: 2.9753263
• Molar Refractivity: 43.5927 cm^3
• Polarizability: 16.285133 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%