2-amino-4-chlorothiophene-3-carbonitrile

• ChemBase ID: 243662
• Molecular Formular: C5H3ClN2S
• Molecular Mass: 158.60872
• Monoisotopic Mass: 157.97054679
• SMILES: c1(c(scc1Cl)N)C#N
• Canonical SMILES: N#Cc1c(N)scc1Cl
• InChI: InChI=1S/C5H3ClN2S/c6-4-2-9-5(8)3(4)1-7/h2H,8H2
• InChIKey: HNKNZJMPLWSMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chlorothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-chlorothiophene-3-carbonitrile
• Synonyms: 2-amino-4-chlorothiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD18819293
• PubChem SID: 164299572
• PubChem CID: 14029041

CALCULATED PROPERTIES

• Acid pKa: 18.89724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5508987
• LogD (pH = 7.4): 1.5508987
• Log P: 1.5508987
• Molar Refractivity: 37.5505 cm^3
• Polarizability: 13.951364 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%