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

• ChemBase ID: 72079
• Molecular Formular: C7H10ClN3OS2
• Molecular Mass: 251.7568
• Monoisotopic Mass: 250.99538164
• SMILES: c1(sc(nn1)SCC)NC(=O)C(Cl)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)C(Cl)C
• InChI: InChI=1S/C7H10ClN3OS2/c1-3-13-7-11-10-6(14-7)9-5(12)4(2)8/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: XPWOOHOBQMYJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103971
• PubChem CID: 3501809

CALCULATED PROPERTIES

• Acid pKa: 10.218862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3418496
• LogD (pH = 7.4): 2.3412318
• Log P: 2.3418574
• Molar Refractivity: 62.0026 cm^3
• Polarizability: 22.72718 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT