3-(4-methoxyphenyl)thiomorpholine

• ChemBase ID: 60013
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: N1C(c2ccc(cc2)OC)CSCC1
• Canonical SMILES: COc1ccc(cc1)C1NCCSC1
• InChI: InChI=1S/C11H15NOS/c1-13-10-4-2-9(3-5-10)11-8-14-7-6-12-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: UZOTYVRGKFWQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)thiomorpholine
• IUPAC Traditional name: 3-(4-methoxyphenyl)thiomorpholine
• Synonyms: 3-(4-Methoxyphenyl)thiomorpholine; 3-(4-methoxyphenyl) thiomorpholine

Database IDs

• CAS Number: 887344-27-6
• MDL Number: MFCD03002060
• PubChem SID: 162025754
• PubChem CID: 3681687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1118953
• LogD (pH = 7.4): 0.5015816
• Log P: 1.7948492
• Molar Refractivity: 60.7995 cm^3
• Polarizability: 24.07473 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%