4-methoxy-3-(thiomorpholin-4-ylmethyl)benzaldehyde

• ChemBase ID: 25857
• Molecular Formular: C13H17NO2S
• Molecular Mass: 251.34458
• Monoisotopic Mass: 251.09799979
• SMILES: c1(CN2CCSCC2)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCSCC1)C=O
• InChI: InChI=1S/C13H17NO2S/c1-16-13-3-2-11(10-15)8-12(13)9-14-4-6-17-7-5-14/h2-3,8,10H,4-7,9H2,1H3
• InChIKey: JYURGPQYEDOSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(thiomorpholin-4-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(thiomorpholin-4-ylmethyl)benzaldehyde
• Synonyms: 4-Methoxy-3-(thiomorpholin-4-ylmethyl)benzaldehyde

Database IDs

• MDL Number: MFCD01114960
• PubChem SID: 160989164
• PubChem CID: 591111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77547085
• LogD (pH = 7.4): 1.7772563
• Log P: 1.8306324
• Molar Refractivity: 73.008 cm^3
• Polarizability: 27.80077 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%