2-(thiomorpholin-4-yl)ethan-1-ol

• ChemBase ID: 236411
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: N1(CCO)CCSCC1
• Canonical SMILES: OCCN1CCSCC1
• InChI: InChI=1S/C6H13NOS/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2
• InChIKey: QJYGLIBXIXQRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)ethanol
• Synonyms: 2-(thiomorpholin-4-yl)ethan-1-ol; 2-ThioMorpholinoethanol

Database IDs

• CAS Number: 6007-64-3
• MDL Number: MFCD03840676
• PubChem SID: 164292321
• PubChem CID: 575659

CALCULATED PROPERTIES

• Acid pKa: 15.593156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.835216
• LogD (pH = 7.4): -1.0623488
• Log P: -0.13877378
• Molar Refractivity: 41.6405 cm^3
• Polarizability: 16.260483 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%; 98%