2-(diethylamino)ethane-1-thiol

• ChemBase ID: 284105
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: N(CCS)(CC)CC
• Canonical SMILES: SCCN(CC)CC
• InChI: InChI=1S/C6H15NS/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
• InChIKey: YBDSNEVSFQMCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethane-1-thiol
• IUPAC Traditional name: ethanethiol, 2-(diethylamino)-
• Synonyms: 2-(diethylamino)ethane-1-thiol

Database IDs

• MDL Number: MFCD00066258
• PubChem SID: 180669636
• PubChem CID: 16032

CALCULATED PROPERTIES

• Acid pKa: 10.308166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.062773
• LogD (pH = 7.4): -0.74087995
• Log P: 0.9632576
• Molar Refractivity: 41.9602 cm^3
• Polarizability: 16.381025 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.704

Product Information

• Purity: 95%