2-chloro-5-propyl-1,3,4-thiadiazole

• ChemBase ID: 309741
• Molecular Formular: C5H7ClN2S
• Molecular Mass: 162.64048
• Monoisotopic Mass: 162.00184691
• SMILES: s1c(nnc1CCC)Cl
• Canonical SMILES: CCCc1nnc(s1)Cl
• InChI: InChI=1S/C5H7ClN2S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3
• InChIKey: LBXYWUVJISBEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-propyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-chloro-5-propyl-1,3,4-thiadiazole
• Synonyms: 2-chloro-5-propyl-1,3,4-thiadiazole

Database IDs

• CAS Number: 116035-47-3
• MDL Number: MFCD18344809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9304745
• LogD (pH = 7.4): 1.9304755
• Log P: 1.9304755
• Molar Refractivity: 40.0837 cm^3
• Polarizability: 14.782967 Å^3
• Polar Surface Area: 25.78 Å^2