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

• ChemBase ID: 249320
• Molecular Formular: C7H6N2S4
• Molecular Mass: 246.39594
• Monoisotopic Mass: 245.9413822
• SMILES: s1c(nnc1S)SCc1sccc1
• Canonical SMILES: Sc1nnc(s1)SCc1cccs1
• InChI: InChI=1S/C7H6N2S4/c10-6-8-9-7(13-6)12-4-5-2-1-3-11-5/h1-3H,4H2,(H,8,10)
• InChIKey: HINQNJUGIPMQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655703
• PubChem SID: 164305230
• PubChem CID: 4962277

CALCULATED PROPERTIES

• Acid pKa: 6.668009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3443584
• LogD (pH = 7.4): 2.645924
• Log P: 3.3717928
• Molar Refractivity: 62.8102 cm^3
• Polarizability: 23.54344 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%