3-chloro-5-[(2-methylpropyl)sulfanyl]-1,2,4-thiadiazole

• ChemBase ID: 53264
• Molecular Formular: C6H9ClN2S2
• Molecular Mass: 208.73206
• Monoisotopic Mass: 207.98956798
• SMILES: c1(nc(ns1)Cl)SCC(C)C
• Canonical SMILES: CC(CSc1snc(n1)Cl)C
• InChI: InChI=1S/C6H9ClN2S2/c1-4(2)3-10-6-8-5(7)9-11-6/h4H,3H2,1-2H3
• InChIKey: HKXVGPWGOKSLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(2-methylpropyl)sulfanyl]-1,2,4-thiadiazole
• IUPAC Traditional name: 3-chloro-5-[(2-methylpropyl)sulfanyl]-1,2,4-thiadiazole
• Synonyms: 3-Chloro-5-(isobutylthio)-1,2,4-thiadiazole

Database IDs

• CAS Number: 36955-41-6
• MDL Number: MFCD15072126
• PubChem SID: 162058027
• PubChem CID: 46835776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6945872
• LogD (pH = 7.4): 3.6945872
• Log P: 3.6945872
• Molar Refractivity: 52.6039 cm^3
• Polarizability: 19.77608 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%