7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carbothioamide

• ChemBase ID: 189477
• Molecular Formular: C11H17NO3S
• Molecular Mass: 243.32258
• Monoisotopic Mass: 243.09291441
• SMILES: C12(C(C(=S)N)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=S)N
• InChI: InChI=1S/C11H17NO3S/c1-10(2)6-11(3-4-14-10)7(9(12)16)5-8(13)15-11/h7H,3-6H2,1-2H3,(H2,12,16)
• InChIKey: ZMYVZZBEBZCIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carbothioamide
• IUPAC Traditional name: 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carbothioamide

Database IDs

• PubChem SID: 164245387
• PubChem CID: 3820464

CALCULATED PROPERTIES

• Acid pKa: 12.047662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1930963
• LogD (pH = 7.4): 0.19310492
• Log P: 0.19323675
• Molar Refractivity: 63.6292 cm^3
• Polarizability: 25.572876 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds