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

• ChemBase ID: 262212
• Molecular Formular: C4H5ClN2S2
• Molecular Mass: 180.6789
• Monoisotopic Mass: 179.95826785
• SMILES: s1c(nnc1CCl)SC
• Canonical SMILES: ClCc1nnc(s1)SC
• InChI: InChI=1S/C4H5ClN2S2/c1-8-4-7-6-3(2-5)9-4/h2H2,1H3
• InChIKey: YTPURTLYIXRGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195838
• PubChem SID: 164318122
• PubChem CID: 12514509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7211674
• LogD (pH = 7.4): 1.7211676
• Log P: 1.7211676
• Molar Refractivity: 42.8153 cm^3
• Polarizability: 15.952401 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%