thiomorpholine-4-carboxylic acid

• ChemBase ID: 816330
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C1CSCCN1C(=O)O
• Canonical SMILES: OC(=O)N1CCSCC1
• InChI: InChI=1S/C5H9NO2S/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)
• InChIKey: XICAMVNHDMHQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine-4-carboxylic acid
• IUPAC Traditional name: thiomorpholine-4-carboxylic acid
• Synonyms: (3R)-THIOMORPHOLINECARBOXYLIC ACID

Database IDs

• CAS Number: 20960-92-3

CALCULATED PROPERTIES

• Acid pKa: 4.0975966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1644169
• LogD (pH = 7.4): -2.8488286
• Log P: 0.25161964
• Molar Refractivity: 36.4739 cm^3
• Polarizability: 13.992993 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%