methyl 4-(thiomorpholin-4-ylmethyl)benzoate

• ChemBase ID: 61691
• Molecular Formular: C13H17NO2S
• Molecular Mass: 251.34458
• Monoisotopic Mass: 251.09799979
• SMILES: C(=O)(c1ccc(CN2CCSCC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
• InChIKey: LEEYOAINGYHIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(thiomorpholin-4-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(thiomorpholin-4-ylmethyl)benzoate
• Synonyms: Methyl 4-(thiomorpholin-4-ylmethyl)benzoate

Database IDs

• MDL Number: MFCD01452463
• PubChem SID: 162027432
• PubChem CID: 10106210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.003929775
• LogD (pH = 7.4): 1.7283174
• Log P: 2.2792783
• Molar Refractivity: 71.9861 cm^3
• Polarizability: 27.808718 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%