6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid

• ChemBase ID: 118748
• Molecular Formular: C7H11NO3S
• Molecular Mass: 189.23214
• Monoisotopic Mass: 189.04596422
• SMILES: N1C(=O)C(SCC1C(=O)O)(C)C
• Canonical SMILES: OC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C7H11NO3S/c1-7(2)6(11)8-4(3-12-7)5(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10)
• InChIKey: GWMBJMYQZAVSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid
• Synonyms: 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylic acid; 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid

Database IDs

• CAS Number: 14226-94-9
• MDL Number: MFCD02186412
• PubChem SID: 162103177
• PubChem CID: 3797863

CALCULATED PROPERTIES

• Acid pKa: 3.7932403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6415029
• LogD (pH = 7.4): -3.1982536
• Log P: 0.06722172
• Molar Refractivity: 45.1141 cm^3
• Polarizability: 17.786846 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.458

Product Information

• Purity: 95+%