2-(dimethylamino)ethane-1-thiol

• ChemBase ID: 237184
• Molecular Formular: C4H11NS
• Molecular Mass: 105.20184
• Monoisotopic Mass: 105.06122036
• SMILES: N(CCS)(C)C
• Canonical SMILES: SCCN(C)C
• InChI: InChI=1S/C4H11NS/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
• InChIKey: DENMGZODXQRYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethane-1-thiol
• IUPAC Traditional name: captamine
• Synonyms: dimethyl(2-sulfanylethyl)amine

Database IDs

• MDL Number: MFCD00128220
• PubChem SID: 164293094
• PubChem CID: 25799

CALCULATED PROPERTIES

• Acid pKa: 10.153179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.592688
• LogD (pH = 7.4): -0.9891
• Log P: 0.31804267
• Molar Refractivity: 32.463 cm^3
• Polarizability: 12.688985 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%