5-[(2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57683
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: s1c(nnc1N)SCCc1ccccc1
• Canonical SMILES: Nc1nnc(s1)SCCc1ccccc1
• InChI: InChI=1S/C10H11N3S2/c11-9-12-13-10(15-9)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12)
• InChIKey: SJDSLXXTERCPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2-Phenylethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD08133407
• PubChem SID: 162062446
• PubChem CID: 8090358

CALCULATED PROPERTIES

• Acid pKa: 14.494699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8254375
• LogD (pH = 7.4): 2.8254395
• Log P: 2.8254395
• Molar Refractivity: 67.2119 cm^3
• Polarizability: 24.658052 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false