2-phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol

• ChemBase ID: 78398
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: N1=C(N(c2ccccc2)NC21CCCCC2)S
• Canonical SMILES: SC1=NC2(NN1c1ccccc1)CCCCC2
• InChI: InChI=1S/C13H17N3S/c17-12-14-13(9-5-2-6-10-13)15-16(12)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,14,17)
• InChIKey: MUADWFSXXPVRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
• IUPAC Traditional name: 2-phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
• Synonyms: 2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol

Database IDs

• CAS Number: 39263-81-5
• MDL Number: MFCD00119247
• PubChem SID: 162043167
• PubChem CID: 749973

CALCULATED PROPERTIES

• Acid pKa: 6.949689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8145678
• LogD (pH = 7.4): 3.3286974
• Log P: 3.8300896
• Molar Refractivity: 93.2298 cm^3
• Polarizability: 28.138168 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%