5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 242791
• Molecular Formular: C4H6ClN3S
• Molecular Mass: 163.62854
• Monoisotopic Mass: 162.99709589
• SMILES: s1c(nnc1CCCl)N
• Canonical SMILES: Nc1nnc(s1)CCCl
• InChI: InChI=1S/C4H6ClN3S/c5-2-1-3-7-8-4(6)9-3/h1-2H2,(H2,6,8)
• InChIKey: XGIWQRDVHNRICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01043758
• PubChem SID: 164298701
• PubChem CID: 15031707

CALCULATED PROPERTIES

• Acid pKa: 14.970094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5010176
• LogD (pH = 7.4): 0.50103694
• Log P: 0.50103724
• Molar Refractivity: 39.4562 cm^3
• Polarizability: 13.968528 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%