thiomorpholine-3-carboxylic acid

• ChemBase ID: 90947
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: S1CC(NCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CSCCN1
• InChI: InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: JOKIQGQOKXGHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine-3-carboxylic acid
• IUPAC Traditional name: C5H9NO2S; thiomorpholine 3-carboxylate
• Synonyms: 1,4-Thiazinane-3-carboxylic acid; Tetrahydro-2H-1,4-thiazinane-3-carboxylic acid; Thiomorpholine-3-carboxylic acid 97%; Thiomorpholine-3-carboxylic acid

Database IDs

• CAS Number: 20960-92-3
• MDL Number: MFCD02181162
• PubChem SID: 162077651
• PubChem CID: 440159

CALCULATED PROPERTIES

• Acid pKa: 1.8167944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6125507
• LogD (pH = 7.4): -2.6164408
• Log P: -2.6126096
• Molar Refractivity: 35.8834 cm^3
• Polarizability: 14.359863 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%