5-[(2-chloroethyl)sulfanyl]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 73698
• Molecular Formular: C4H5ClN2S3
• Molecular Mass: 212.7439
• Monoisotopic Mass: 211.93033885
• SMILES: n1c(SCCCl)sc(n1)S
• Canonical SMILES: Sc1nnc(s1)SCCCl
• InChI: InChI=1S/C4H5ClN2S3/c5-1-2-9-4-7-6-3(8)10-4/h1-2H2,(H,6,8)
• InChIKey: WEYBTZMTACRJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloroethyl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-chloroethyl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• Synonyms: 2-(2-Chloroethyl)thio-1,3,4-thiadiazole-5-thiol

Database IDs

• MDL Number: MFCD00186124
• PubChem SID: 162038617
• PubChem CID: 2735736

CALCULATED PROPERTIES

• Acid pKa: 6.26864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1774662
• LogD (pH = 7.4): 1.258848
• Log P: 2.2430205
• Molar Refractivity: 50.651 cm^3
• Polarizability: 19.02435 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Irritant