8-thia-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 269816
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: N1C(=O)NC2(C1=O)CCSCC2
• Canonical SMILES: O=C1NC(=O)NC21CCSCC2
• InChI: InChI=1S/C7H10N2O2S/c10-5-7(9-6(11)8-5)1-3-12-4-2-7/h1-4H2,(H2,8,9,10,11)
• InChIKey: GQPALRFORJWKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-thia-1,3-diazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-thia-1,3-diazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD01681997
• PubChem SID: 164325726
• PubChem CID: 217650

CALCULATED PROPERTIES

• Acid pKa: 10.178496
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36942208
• LogD (pH = 7.4): -0.3701275
• Log P: -0.36941308
• Molar Refractivity: 45.539 cm^3
• Polarizability: 17.726992 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): -1.049

Product Information

• Purity: 95%