2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione

• ChemBase ID: 64693
• Molecular Formular: C7H6Cl2N2O2S
• Molecular Mass: 253.10574
• Monoisotopic Mass: 251.9527038
• SMILES: n1c(nc(c2c1CCS(=O)(=O)C2)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CCS(=O)(=O)C2
• InChI: InChI=1S/C7H6Cl2N2O2S/c8-6-4-3-14(12,13)2-1-5(4)10-7(9)11-6/h1-3H2
• InChIKey: AGJGXYNUEZKNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione; 2,4-dichloro-5H,7H,8H-6λ^6,1,3-[1λ^6]thiopyrano[4,3-d]pyrimidine-6,6-dione
• IUPAC Traditional name: 2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione; 2,4-dichloro-5H,7H,8H-6λ^6,1,3-[1λ^6]thiopyrano[4,3-d]pyrimidine-6,6-dione
• Synonyms: 2,4-Dichloro-7,8-dihydro-5H-S,S-di-oxoisothiopyrano[4,3-d]pyrimidine; 2,4-Dichloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6,6-dioxide

Database IDs

• CAS Number: 1187830-50-7
• MDL Number: MFCD12963841
• PubChem SID: 162030432
• PubChem CID: 56776999

CALCULATED PROPERTIES

• Acid pKa: 15.232417
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60685354
• LogD (pH = 7.4): 0.60685354
• Log P: 0.6068536
• Molar Refractivity: 55.7404 cm^3
• Polarizability: 21.673904 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%