5-hydroxy-1,3,5-triazinane-2-thione

• ChemBase ID: 81445
• Molecular Formular: C3H7N3OS
• Molecular Mass: 133.17218
• Monoisotopic Mass: 133.03098286
• SMILES: N1C(=S)NCN(C1)O
• Canonical SMILES: ON1CNC(=S)NC1
• InChI: InChI=1S/C3H7N3OS/c7-6-1-4-3(8)5-2-6/h7H,1-2H2,(H2,4,5,8)
• InChIKey: QIHIVTJNVXUQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,3,5-triazinane-2-thione
• IUPAC Traditional name: 5-hydroxy-1,3,5-triazinane-2-thione
• Synonyms: 5-hydroxy-1,3,5-triazinane-2-thione

Database IDs

• MDL Number: MFCD00278463
• PubChem SID: 162068564
• PubChem CID: 2777339

CALCULATED PROPERTIES

• Acid pKa: 11.550042
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.7241941
• LogD (pH = 7.4): -0.72422445
• Log P: -0.72418636
• Molar Refractivity: 33.0659 cm^3
• Polarizability: 13.402134 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true