thiomorpholin-3-ylmethanol

• ChemBase ID: 245134
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: N1C(CSCC1)CO
• Canonical SMILES: OCC1CSCCN1
• InChI: InChI=1S/C5H11NOS/c7-3-5-4-8-2-1-6-5/h5-7H,1-4H2
• InChIKey: MXFNPNPWOIRFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholin-3-ylmethanol
• IUPAC Traditional name: thiomorpholin-3-ylmethanol
• Synonyms: thiomorpholin-3-ylmethanol

Database IDs

• MDL Number: MFCD02666403
• PubChem SID: 164301044
• PubChem CID: 13626924

CALCULATED PROPERTIES

• Acid pKa: 15.093222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4459045
• LogD (pH = 7.4): -1.903137
• Log P: -0.46205464
• Molar Refractivity: 36.016 cm^3
• Polarizability: 14.421376 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%