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

• ChemBase ID: 267276
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: c1(C(=O)N2CCSCC2)c(ccc(c1)C)O
• Canonical SMILES: O=C(c1cc(C)ccc1O)N1CCSCC1
• InChI: InChI=1S/C12H15NO2S/c1-9-2-3-11(14)10(8-9)12(15)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3
• InChIKey: GFBNQWORCHPLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172370
• PubChem SID: 164323186
• PubChem CID: 28787664

CALCULATED PROPERTIES

• Acid pKa: 8.529887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4918504
• LogD (pH = 7.4): 2.4614065
• Log P: 2.492253
• Molar Refractivity: 67.312 cm^3
• Polarizability: 25.233057 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%