2-(chloromethyl)-5-propyl-1,3,4-thiadiazole

• ChemBase ID: 244236
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: n1nc(sc1CCl)CCC
• Canonical SMILES: CCCc1nnc(s1)CCl
• InChI: InChI=1S/C6H9ClN2S/c1-2-3-5-8-9-6(4-7)10-5/h2-4H2,1H3
• InChIKey: IQWUYTLZCVLUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-propyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-propyl-1,3,4-thiadiazole
• Synonyms: 2-(chloromethyl)-5-propyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD21288310
• PubChem SID: 164300146
• PubChem CID: 65693965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.676868
• LogD (pH = 7.4): 1.6768696
• Log P: 1.6768696
• Molar Refractivity: 44.2517 cm^3
• Polarizability: 16.43262 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%