bis(methylsulfanyl)-1,3,4-thiadiazole

• ChemBase ID: 85206
• Molecular Formular: C4H6N2S3
• Molecular Mass: 178.29884
• Monoisotopic Mass: 177.9693112
• SMILES: s1c(nnc1SC)SC
• Canonical SMILES: CSc1nnc(s1)SC
• InChI: InChI=1S/C4H6N2S3/c1-7-3-5-6-4(8-2)9-3/h1-2H3
• InChIKey: IUVACELPFXBLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylsulfanyl)-1,3,4-thiadiazole
• IUPAC Traditional name: bis(methylsulfanyl)-1,3,4-thiadiazole
• Synonyms: 2,5-di(methylthio)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD00832201
• PubChem SID: 162072322
• PubChem CID: 262702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3732262
• LogD (pH = 7.4): 2.3732262
• Log P: 2.3732262
• Molar Refractivity: 45.8536 cm^3
• Polarizability: 17.12882 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true