2,2-dimethyloxane-4-carbothioamide

• ChemBase ID: 119377
• Molecular Formular: C8H15NOS
• Molecular Mass: 173.2758
• Monoisotopic Mass: 173.08743511
• SMILES: C(=S)(C1CC(OCC1)(C)C)N
• Canonical SMILES: NC(=S)C1CCOC(C1)(C)C
• InChI: InChI=1S/C8H15NOS/c1-8(2)5-6(7(9)11)3-4-10-8/h6H,3-5H2,1-2H3,(H2,9,11)
• InChIKey: CALPJUFDEFFSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloxane-4-carbothioamide
• IUPAC Traditional name: 2,2-dimethyloxane-4-carbothioamide
• Synonyms: 2,2-dimethyltetrahydro-2H-pyran-4-carbothioamide

Database IDs

• PubChem SID: 162107553
• PubChem CID: 3797564

CALCULATED PROPERTIES

• Acid pKa: 12.609597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.97732824
• LogD (pH = 7.4): 0.9773306
• Log P: 0.97773874
• Molar Refractivity: 50.2645 cm^3
• Polarizability: 19.998917 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true