5-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 250324
• Molecular Formular: C8H10N2O5S
• Molecular Mass: 246.2404
• Monoisotopic Mass: 246.03104243
• SMILES: C1(=O)NC(=O)NC(=O)C1C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H10N2O5S/c11-6-5(7(12)10-8(13)9-6)4-1-2-16(14,15)3-4/h4-5H,1-3H2,(H2,9,10,11,12,13)
• InChIKey: PVCCLOHQNJTLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(1,1-dioxidotetrahydrothien-3-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• CAS Number: 92259-24-0
• MDL Number: MFCD07345586
• PubChem SID: 164306234
• PubChem CID: 16226747

CALCULATED PROPERTIES

• Acid pKa: 3.4388115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.089243
• LogD (pH = 7.4): -4.400361
• Log P: -2.3067431
• Molar Refractivity: 51.9247 cm^3
• Polarizability: 20.985481 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -3.229

Product Information

• Purity: 95%