methyl thiomorpholine-3-carboxylate

• ChemBase ID: 276093
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C1(C(=O)OC)NCCSC1
• Canonical SMILES: COC(=O)C1CSCCN1
• InChI: InChI=1S/C6H11NO2S/c1-9-6(8)5-4-10-3-2-7-5/h5,7H,2-4H2,1H3
• InChIKey: CYKUMLWZCRVBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thiomorpholine-3-carboxylate
• IUPAC Traditional name: methyl thiomorpholine-3-carboxylate
• Synonyms: methyl thiomorpholine-3-carboxylate

Database IDs

• MDL Number: MFCD09405990
• PubChem SID: 164332003
• PubChem CID: 12858834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33422753
• LogD (pH = 7.4): -0.0022913197
• Log P: 0.0041139466
• Molar Refractivity: 40.6525 cm^3
• Polarizability: 16.431583 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%