5-(oxolan-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

• ChemBase ID: 61124
• Molecular Formular: C8H15N3OS
• Molecular Mass: 201.2892
• Monoisotopic Mass: 201.09358312
• SMILES: N1=C(NCN(C1)CC1OCCC1)S
• Canonical SMILES: SC1=NCN(CN1)CC1CCCO1
• InChI: InChI=1S/C8H15N3OS/c13-8-9-5-11(6-10-8)4-7-2-1-3-12-7/h7H,1-6H2,(H2,9,10,13)
• InChIKey: NMVIOBJVCIYPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 5-(oxolan-2-ylmethyl)-4,6-dihydro-1H-1,3,5-triazine-2-thiol
• Synonyms: 5-(Tetrahydrofuran-2-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD13816265
• PubChem SID: 162026865
• PubChem CID: 2824028

CALCULATED PROPERTIES

• Acid pKa: 7.295057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46914983
• LogD (pH = 7.4): 0.9214864
• Log P: 1.0536578
• Molar Refractivity: 53.5085 cm^3
• Polarizability: 21.186352 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false