5-{[(2-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 14797
• Molecular Formular: C9H8FN3S2
• Molecular Mass: 241.3083232
• Monoisotopic Mass: 241.01436749
• SMILES: c1(CSc2sc(nn2)N)c(cccc1)F
• Canonical SMILES: Nc1nnc(s1)SCc1ccccc1F
• InChI: InChI=1S/C9H8FN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
• InChIKey: IDUVACIKPBPMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(2-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD01860281
• PubChem SID: 160978104
• PubChem CID: 735097

CALCULATED PROPERTIES

• Log P: 2.67948
• Molar Refractivity: 62.6733 cm^3
• Polarizability: 22.62505 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.472416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6794784
• LogD (pH = 7.4): 2.67948

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%