2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetonitrile

• ChemBase ID: 255322
• Molecular Formular: C6H7N3S2
• Molecular Mass: 185.26988
• Monoisotopic Mass: 185.00813924
• SMILES: s1c(nc(c1SCC#N)C)N
• Canonical SMILES: Cc1nc(sc1SCC#N)N
• InChI: InChI=1S/C6H7N3S2/c1-4-5(10-3-2-7)11-6(8)9-4/h3H2,1H3,(H2,8,9)
• InChIKey: NYHFYHGWZWEWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetonitrile
• Synonyms: [(2-amino-4-methyl-1,3-thiazol-5-yl)thio]acetonitrile

Database IDs

• MDL Number: MFCD09946284
• PubChem SID: 164311232
• PubChem CID: 24706792

CALCULATED PROPERTIES

• Acid pKa: 16.826117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61642826
• LogD (pH = 7.4): 0.63727146
• Log P: 0.6375442
• Molar Refractivity: 47.1619 cm^3
• Polarizability: 17.64264 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.464

Product Information

• Purity: 95%