ethyl thiomorpholine-3-carboxylate

• ChemBase ID: 77252
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: N1CCSCC1C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CSCCN1
• InChI: InChI=1S/C7H13NO2S/c1-2-10-7(9)6-5-11-4-3-8-6/h6,8H,2-5H2,1H3
• InChIKey: PGSDSYPPZAPZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl thiomorpholine-3-carboxylate
• IUPAC Traditional name: ethyl thiomorpholine-3-carboxylate
• Synonyms: 3-(Ethoxycarbonyl)thiomorpholine; 3-(Ethoxycarbonyl)-1,4-thiazinane; Ethyl thiomorpholine-3-carboxylate 97%; Ethyl thiomorpholine-3-carboxylate; Thiomorpholine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 58729-31-0
• MDL Number: MFCD00107967
• PubChem SID: 162042125
• PubChem CID: 13604869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.022825565
• LogD (pH = 7.4): 0.35452327
• Log P: 0.3609219
• Molar Refractivity: 45.4011 cm^3
• Polarizability: 18.264845 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-121°C/8.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 95+%; 97%