3-[(cyanomethyl)sulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile

• ChemBase ID: 41792
• Molecular Formular: C7H5N3S2
• Molecular Mass: 195.2647
• Monoisotopic Mass: 194.99248918
• SMILES: c1(c(nsc1C)SCC#N)C#N
• Canonical SMILES: N#CCSc1nsc(c1C#N)C
• InChI: InChI=1S/C7H5N3S2/c1-5-6(4-9)7(10-12-5)11-3-2-8/h3H2,1H3
• InChIKey: FXYZDVSVYWDQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyanomethyl)sulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-[(cyanomethyl)sulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
• Synonyms: 3-[(Cyanomethyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile

Database IDs

• MDL Number: MFCD00215371
• PubChem SID: 162046555
• PubChem CID: 2764111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8920827
• LogD (pH = 7.4): 1.8920891
• Log P: 1.8920892
• Molar Refractivity: 51.0608 cm^3
• Polarizability: 18.37135 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%