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

• ChemBase ID: 248474
• Molecular Formular: C7H9ClN2S
• Molecular Mass: 188.67776
• Monoisotopic Mass: 188.01749698
• SMILES: n1c(sc(n1)CCl)C1CCC1
• Canonical SMILES: ClCc1nnc(s1)C1CCC1
• InChI: InChI=1S/C7H9ClN2S/c8-4-6-9-10-7(11-6)5-2-1-3-5/h5H,1-4H2
• InChIKey: ROPRUWGWXWXYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21288277
• PubChem SID: 164304384
• PubChem CID: 65695005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7561287
• LogD (pH = 7.4): 1.7561301
• Log P: 1.7561301
• Molar Refractivity: 47.024 cm^3
• Polarizability: 17.548702 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%