2-methyl-6-(thiomorpholine-4-carbonyl)phenol

• ChemBase ID: 267329
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: c1(C(=O)N2CCSCC2)c(c(ccc1)C)O
• Canonical SMILES: O=C(c1cccc(c1O)C)N1CCSCC1
• InChI: InChI=1S/C12H15NO2S/c1-9-3-2-4-10(11(9)14)12(15)13-5-7-16-8-6-13/h2-4,14H,5-8H2,1H3
• InChIKey: OGFVOZVVLXTHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(thiomorpholine-4-carbonyl)phenol
• IUPAC Traditional name: 2-methyl-6-(thiomorpholine-4-carbonyl)phenol
• Synonyms: 2-methyl-6-[(thiomorpholin-4-yl)carbonyl]phenol

Database IDs

• MDL Number: MFCD11172366
• PubChem SID: 164323239
• PubChem CID: 28787659

CALCULATED PROPERTIES

• Acid pKa: 8.550636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.491869
• LogD (pH = 7.4): 2.4627964
• Log P: 2.492253
• Molar Refractivity: 67.312 cm^3
• Polarizability: 25.234497 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%