8a-methyl-5-oxo-hexahydro-[1,3]thiazolo[2,3-c]thiomorpholine-3-carboxylic acid

• ChemBase ID: 260031
• Molecular Formular: C8H11NO3S2
• Molecular Mass: 233.30784
• Monoisotopic Mass: 233.01803522
• SMILES: N12C(C(=O)O)CSC1(CSCC2=O)C
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CSC2)C
• InChI: InChI=1S/C8H11NO3S2/c1-8-4-13-3-6(10)9(8)5(2-14-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)
• InChIKey: SOPRAOQYERTWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8a-methyl-5-oxo-hexahydro-[1,3]thiazolo[2,3-c]thiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 8a-methyl-5-oxo-tetrahydro-[1,3]thiazolo[2,3-c]thiomorpholine-3-carboxylic acid
• Synonyms: 8a-methyl-5-oxo-hexahydro-[1,3]thiazolo[2,3-c]thiomorpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11858190
• PubChem SID: 164315941
• PubChem CID: 45791482

CALCULATED PROPERTIES

• Acid pKa: 3.6601648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8931675
• LogD (pH = 7.4): -3.3769684
• Log P: -0.05588271
• Molar Refractivity: 55.9779 cm^3
• Polarizability: 21.97144 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%