3-amino-5-(3-chlorophenyl)thiophene-2-carbonitrile

• ChemBase ID: 264155
• Molecular Formular: C11H7ClN2S
• Molecular Mass: 234.70468
• Monoisotopic Mass: 234.00184691
• SMILES: c1(sc(c(c1)N)C#N)c1cc(Cl)ccc1
• Canonical SMILES: N#Cc1sc(cc1N)c1cccc(c1)Cl
• InChI: InChI=1S/C11H7ClN2S/c12-8-3-1-2-7(4-8)10-5-9(14)11(6-13)15-10/h1-5H,14H2
• InChIKey: YHLOZINVDBBNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(3-chlorophenyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-(3-chlorophenyl)thiophene-2-carbonitrile
• Synonyms: 3-amino-5-(3-chlorophenyl)thiophene-2-carbonitrile

Database IDs

• MDL Number: MFCD13196262
• PubChem SID: 164320065
• PubChem CID: 45792501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1612735
• LogD (pH = 7.4): 3.1612735
• Log P: 3.1612735
• Molar Refractivity: 63.095 cm^3
• Polarizability: 24.757416 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.562

Product Information

• Purity: 95%