2-ethoxyethane-1-thiol

• ChemBase ID: 285059
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: SCCOCC
• Canonical SMILES: SCCOCC
• InChI: InChI=1S/C4H10OS/c1-2-5-3-4-6/h6H,2-4H2,1H3
• InChIKey: ZKHZEAOYIJBZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethane-1-thiol
• IUPAC Traditional name: 2-ethoxyethanethiol
• Synonyms: 2-ethoxyethane-1-thiol

Database IDs

• MDL Number: MFCD00039657
• PubChem SID: 180670590
• PubChem CID: 28497

CALCULATED PROPERTIES

• Acid pKa: 9.967251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.88670355
• LogD (pH = 7.4): 0.8856272
• Log P: 0.8867173
• Molar Refractivity: 30.236 cm^3
• Polarizability: 11.845089 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%