5-(chloromethyl)-4-(propan-2-yl)-1,2,3-thiadiazole

• ChemBase ID: 37973
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: c1(c(snn1)CCl)C(C)C
• Canonical SMILES: ClCc1snnc1C(C)C
• InChI: InChI=1S/C6H9ClN2S/c1-4(2)6-5(3-7)10-9-8-6/h4H,3H2,1-2H3
• InChIKey: JNDHFJBHXNJEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4-(propan-2-yl)-1,2,3-thiadiazole
• IUPAC Traditional name: 5-(chloromethyl)-4-isopropyl-1,2,3-thiadiazole
• Synonyms: 5-(Chloromethyl)-4-isopropyl-1,2,3-thiadiazole

Database IDs

• CAS Number: 1060817-54-0
• MDL Number: MFCD11053980
• PubChem SID: 161001280
• PubChem CID: 25220790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6565566
• LogD (pH = 7.4): 2.6565573
• Log P: 2.6565573
• Molar Refractivity: 43.7999 cm^3
• Polarizability: 16.442472 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false