2-methyl-5-(thiomorpholine-4-carbonyl)phenol

• ChemBase ID: 266971
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: C(=O)(N1CCSCC1)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCSCC1
• InChI: InChI=1S/C12H15NO2S/c1-9-2-3-10(8-11(9)14)12(15)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3
• InChIKey: MISPFNKDKVYVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(thiomorpholine-4-carbonyl)phenol
• IUPAC Traditional name: 2-methyl-5-(thiomorpholine-4-carbonyl)phenol
• Synonyms: 2-methyl-5-[(thiomorpholin-4-yl)carbonyl]phenol

Database IDs

• MDL Number: MFCD11172372
• PubChem SID: 164322881
• PubChem CID: 28787666

CALCULATED PROPERTIES

• Acid pKa: 9.197608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8421661
• LogD (pH = 7.4): 1.8354287
• Log P: 1.8422531
• Molar Refractivity: 67.312 cm^3
• Polarizability: 25.232403 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%