2-imino-4-oxo-1,3-thiazinane-6-carboxylic acid

• ChemBase ID: 13482
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: C1(CC(=O)NC(=N)S1)C(=O)O
• Canonical SMILES: O=C1NC(=N)SC(C1)C(=O)O
• InChI: InChI=1S/C5H6N2O3S/c6-5-7-3(8)1-2(11-5)4(9)10/h2H,1H2,(H,9,10)(H2,6,7,8)
• InChIKey: VVWUMKXFIHHFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-4-oxo-1,3-thiazinane-6-carboxylic acid
• IUPAC Traditional name: 2-imino-4-oxo-1,3-thiazinane-6-carboxylic acid
• Synonyms: 2-imino-4-oxo-1,3-thiazinane-6-carboxylic acid; 2-Imino-4-oxo-[1,3]thiazinane-6-carboxylic acid

Database IDs

• CAS Number: 70596-36-0
• MDL Number: MFCD02029591
• PubChem SID: 160976789
• PubChem CID: 3153353

CALCULATED PROPERTIES

• Acid pKa: 3.560917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2879136
• LogD (pH = 7.4): -3.7086854
• Log P: -0.51956904
• Molar Refractivity: 48.5409 cm^3
• Polarizability: 14.946447 Å^3
• Polar Surface Area: 90.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false