5-(benzylsulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 40061
• Molecular Formular: C9H8N2S3
• Molecular Mass: 240.36822
• Monoisotopic Mass: 239.98496127
• SMILES: s1c(nnc1S)SCc1ccccc1
• Canonical SMILES: Sc1nnc(s1)SCc1ccccc1
• InChI: InChI=1S/C9H8N2S3/c12-8-10-11-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
• InChIKey: UBLXSSRRVRLOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(benzylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(Benzylsulfanyl)-1,3,4-thiadiazole-2-thiol; 5-(benzylthio)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 4858-36-0
• MDL Number: MFCD01568740
• PubChem SID: 162044824
• PubChem CID: 798021

CALCULATED PROPERTIES

• Acid pKa: 6.876057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4416997
• LogD (pH = 7.4): 2.8725111
• Log P: 3.4589114
• Molar Refractivity: 65.7663 cm^3
• Polarizability: 24.835953 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C
• Hydrophobicity(logP): 2.728

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%