bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 12244
• Molecular Formular: C6H6N2S3
• Molecular Mass: 202.32024
• Monoisotopic Mass: 201.9693112
• SMILES: c1(c(nsc1SC)SC)C#N
• Canonical SMILES: N#Cc1c(SC)snc1SC
• InChI: InChI=1S/C6H6N2S3/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3
• InChIKey: BDBFZCOZJOTIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile
• Synonyms: 3,5-Bis(methylthio)isothiazole-4-carbonitrile; 3,5-Bis(methylthio)isothiazole-4-carbonitrile, tech

Database IDs

• CAS Number: 4886-13-9
• MDL Number: MFCD00173834
• PubChem SID: 160975551
• PubChem CID: 305631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8158414
• LogD (pH = 7.4): 2.815843
• Log P: 2.8158433
• Molar Refractivity: 52.7118 cm^3
• Polarizability: 19.8009 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132°C; 130-132°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false