5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione

• ChemBase ID: 113343
• Molecular Formular: C5H11N3OS
• Molecular Mass: 161.22534
• Monoisotopic Mass: 161.06228299
• SMILES: C1(=S)NCN(CN1)CCO
• Canonical SMILES: OCCN1CNC(=S)NC1
• InChI: InChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)
• InChIKey: NATVVRFRJHJKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
• IUPAC Traditional name: 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
• Synonyms: 5-(2-Hydroxy-ethyl)-[1,3,5]triazinane-2-thione

Database IDs

• CAS Number: 26957-73-3
• MDL Number: MFCD00054551
• PubChem SID: 162098906
• PubChem CID: 731344

CALCULATED PROPERTIES

• Acid pKa: 11.664415
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.6536907
• LogD (pH = 7.4): -0.64947695
• Log P: -0.6493927
• Molar Refractivity: 42.8883 cm^3
• Polarizability: 17.072123 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.24

Product Information

• Purity: 95+%