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

• ChemBase ID: 250823
• Molecular Formular: C8H10N2O4S2
• Molecular Mass: 262.306
• Monoisotopic Mass: 262.00819881
• SMILES: C1(=O)NC(=S)NC(=O)C1C1CS(=O)(=O)CC1
• Canonical SMILES: S=C1NC(=O)C(C(=O)N1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H10N2O4S2/c11-6-5(7(12)10-8(15)9-6)4-1-2-16(13,14)3-4/h4-5H,1-3H2,(H2,9,10,11,12,15)
• InChIKey: ZZEKATLNQBNWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687982
• PubChem SID: 164306733
• PubChem CID: 16226815

CALCULATED PROPERTIES

• Acid pKa: 3.7755592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9965534
• LogD (pH = 7.4): -3.505249
• Log P: -1.4168735
• Molar Refractivity: 59.9156 cm^3
• Polarizability: 24.185596 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.359

Product Information

• Purity: 95%