2-chloro-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 310938
• Molecular Formular: C6H8ClN3OS2
• Molecular Mass: 237.73022
• Monoisotopic Mass: 236.97973157
• SMILES: c1(sc(nn1)SCC)NC(=O)CCl
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C6H8ClN3OS2/c1-2-12-6-10-9-5(13-6)8-4(11)3-7/h2-3H2,1H3,(H,8,9,11)
• InChIKey: JUHIFDQOXCZYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• CAS Number: 392239-42-8
• MDL Number: MFCD01356878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7730858
• LogD (pH = 7.4): 1.7725067
• Log P: 1.7730932
• Molar Refractivity: 57.5087 cm^3
• Polarizability: 20.912416 Å^3
• Polar Surface Area: 54.88 Å^2