1-octyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 232015
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: C1(=S)N(C(=O)CC(=O)N1)CCCCCCCC
• Canonical SMILES: CCCCCCCCN1C(=O)CC(=O)NC1=S
• InChI: InChI=1S/C12H20N2O2S/c1-2-3-4-5-6-7-8-14-11(16)9-10(15)13-12(14)17/h2-9H2,1H3,(H,13,15,17)
• InChIKey: QLDNKOIAHZVBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-octyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-Octyl-2-thioxo-dihydro-pyrimidine-4,6-dione

Database IDs

• MDL Number: MFCD03987290
• PubChem SID: 164287925
• PubChem CID: 2393259

CALCULATED PROPERTIES

• Acid pKa: 4.2498293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6758802
• LogD (pH = 7.4): 0.08118705
• Log P: 2.9446762
• Molar Refractivity: 71.14 cm^3
• Polarizability: 27.963484 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%