thiomorpholine-3-carboxylic acid hydrochloride

• ChemBase ID: 293743
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: O=C(C1NCCSC1)O.Cl
• Canonical SMILES: OC(=O)C1CSCCN1.Cl
• InChI: InChI=1S/C5H9NO2S.ClH/c7-5(8)4-3-9-2-1-6-4;/h4,6H,1-3H2,(H,7,8);1H
• InChIKey: MDEBHEMVODXCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: thiomorpholine 3-carboxylate hydrochloride
• Synonyms: Thiomorpholine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 96612-95-2
• MDL Number: MFCD08436167
• PubChem SID: 180679274
• PubChem CID: 44890846

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: 95+%; 97%