5-oxothiomorpholine-3-carboxylic acid

• ChemBase ID: 24659
• Molecular Formular: C5H7NO3S
• Molecular Mass: 161.17898
• Monoisotopic Mass: 161.01466409
• SMILES: N1C(C(=O)O)CSCC1=O
• Canonical SMILES: O=C1CSCC(N1)C(=O)O
• InChI: InChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
• InChIKey: ZCITVSIKDJSWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxothiomorpholine-3-carboxylic acid
• IUPAC Traditional name: 5-oxothiomorpholine-3-carboxylic acid
• Synonyms: 5-Oxothiomorpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00671711
• PubChem SID: 160987966
• PubChem CID: 3556697

CALCULATED PROPERTIES

• Acid pKa: 3.546946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8808062
• LogD (pH = 7.4): -4.295137
• Log P: -0.9343084
• Molar Refractivity: 35.9069 cm^3
• Polarizability: 14.156716 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.446

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%