5-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 41400
• Molecular Formular: C6H6F3N3S2
• Molecular Mass: 241.2571496
• Monoisotopic Mass: 240.99552387
• SMILES: s1c(nnc1N)SCCC(=C(F)F)F
• Canonical SMILES: FC(=C(F)F)CCSc1nnc(s1)N
• InChI: InChI=1S/C6H6F3N3S2/c7-3(4(8)9)1-2-13-6-12-11-5(10)14-6/h1-2H2,(H2,10,11)
• InChIKey: JPARHDLWVVBFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(3,4,4-trifluorobut-3-en-1-ylthio)-1,3,4-thiadiazole; 5-[(3,4,4-Trifluoro-3-butenyl)sulfanyl]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01443829
• PubChem SID: 162046163
• PubChem CID: 1477320

CALCULATED PROPERTIES

• Acid pKa: 14.494262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5580832
• LogD (pH = 7.4): 1.5580848
• Log P: 1.558085
• Molar Refractivity: 63.1298 cm^3
• Polarizability: 18.213486 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%