2-(thiomorpholin-3-yl)ethan-1-ol

• ChemBase ID: 236682
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: N1C(CCO)CSCC1
• Canonical SMILES: OCCC1CSCCN1
• InChI: InChI=1S/C6H13NOS/c8-3-1-6-5-9-4-2-7-6/h6-8H,1-5H2
• InChIKey: BHJAZJAQOKJLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(thiomorpholin-3-yl)ethanol
• Synonyms: 2-(thiomorpholin-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD22369836
• PubChem SID: 164292592
• PubChem CID: 21717136

CALCULATED PROPERTIES

• Acid pKa: 15.923034
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4783316
• LogD (pH = 7.4): -2.0739648
• Log P: -0.4020949
• Molar Refractivity: 40.8814 cm^3
• Polarizability: 16.26057 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.041

Product Information

• Purity: 95%