2-methoxyethane-1-thiol

• ChemBase ID: 256188
• Molecular Formular: C3H8OS
• Molecular Mass: 92.16002
• Monoisotopic Mass: 92.02958588
• SMILES: SCCOC
• Canonical SMILES: COCCS
• InChI: InChI=1S/C3H8OS/c1-4-2-3-5/h5H,2-3H2,1H3
• InChIKey: VHXDADVHQVXSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethane-1-thiol
• IUPAC Traditional name: 2-methoxyethanethiol
• Synonyms: 2-methoxyethanethiol

Database IDs

• CAS Number: 10494-75-4
• MDL Number: MFCD09809104
• PubChem SID: 164312098
• PubChem CID: 3014644

CALCULATED PROPERTIES

• Acid pKa: 9.967383
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5298956
• LogD (pH = 7.4): 0.52881956
• Log P: 0.5299094
• Molar Refractivity: 25.4874 cm^3
• Polarizability: 10.0056305 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.297

Product Information

• Purity: 95%