2-{[2-(dimethylamino)ethyl](methyl)amino}ethane-1-thiol

• ChemBase ID: 179265
• Molecular Formular: C7H18N2S
• Molecular Mass: 162.29622
• Monoisotopic Mass: 162.11906959
• SMILES: N(CCN(CCS)C)(C)C
• Canonical SMILES: SCCN(CCN(C)C)C
• InChI: InChI=1S/C7H18N2S/c1-8(2)4-5-9(3)6-7-10/h10H,4-7H2,1-3H3
• InChIKey: RLXICVJYLYJNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(dimethylamino)ethyl](methyl)amino}ethane-1-thiol
• IUPAC Traditional name: 2-{[2-(dimethylamino)ethyl](methyl)amino}ethanethiol
• Synonyms: 2-[[2-(Dimethylamino)ethyl]methylamino]ethanethiol; N,N,N'-Trimethyl-N'-thioethylethylene Diamine

Database IDs

• CAS Number: 97816-89-2
• PubChem SID: 164235175
• PubChem CID: 13474081

CALCULATED PROPERTIES

• Acid pKa: 10.181505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8997786
• LogD (pH = 7.4): -1.2790165
• Log P: 0.30966944
• Molar Refractivity: 50.4821 cm^3
• Polarizability: 19.748308 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T797600

An intermediate of Synergistin. Antibacterial.