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

• ChemBase ID: 309710
• Molecular Formular: C5H7ClN2S
• Molecular Mass: 162.64048
• Monoisotopic Mass: 162.00184691
• SMILES: s1c(nnc1Cl)C(C)C
• Canonical SMILES: CC(c1nnc(s1)Cl)C
• InChI: InChI=1S/C5H7ClN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3
• InChIKey: CCWKZPWTLDVATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1330756-32-5
• MDL Number: MFCD18344807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0288923
• LogD (pH = 7.4): 2.028893
• Log P: 2.028893
• Molar Refractivity: 40.0572 cm^3
• Polarizability: 14.783253 Å^3
• Polar Surface Area: 25.78 Å^2