2-(morpholin-4-yl)ethane-1-thiol

• ChemBase ID: 252903
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: N1(CCS)CCOCC1
• Canonical SMILES: SCCN1CCOCC1
• InChI: InChI=1S/C6H13NOS/c9-6-3-7-1-4-8-5-2-7/h9H,1-6H2
• InChIKey: YZVWMFBVTTUSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)ethane-1-thiol
• IUPAC Traditional name: 4-morpholineethanethiol
• Synonyms: 2-morpholin-4-ylethanethiol

Database IDs

• CAS Number: 4542-46-5
• MDL Number: MFCD00603031
• PubChem SID: 164308813
• PubChem CID: 20666

CALCULATED PROPERTIES

• Acid pKa: 10.075027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3706541
• LogD (pH = 7.4): 0.14462014
• Log P: 0.37702894
• Molar Refractivity: 41.5375 cm^3
• Polarizability: 16.32679 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%