(3S)-thiomorpholine-3-carboxylic acid

• ChemBase ID: 811982
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: [C@@H]1(CSCCN1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CSCCN1
• InChI: InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
• InChIKey: JOKIQGQOKXGHDV-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-thiomorpholine-3-carboxylic acid
• IUPAC Traditional name: (3S)-thiomorpholine-3-carboxylic acid
• Synonyms: (S)-THIOMORPHOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 73401-53-3

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

Product Information

• Purity: 98%