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

• ChemBase ID: 237872
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: n1c(sc(n1)CCl)C(C)C
• Canonical SMILES: ClCc1nnc(s1)C(C)C
• InChI: InChI=1S/C6H9ClN2S/c1-4(2)6-9-8-5(3-7)10-6/h4H,3H2,1-2H3
• InChIKey: QWWJMPKVYFAAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18250343
• PubChem SID: 164293782
• PubChem CID: 23462299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7752858
• LogD (pH = 7.4): 1.7752873
• Log P: 1.7752873
• Molar Refractivity: 44.2252 cm^3
• Polarizability: 16.432749 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%; 98%