2-{[2-(diethylamino)ethyl]sulfanyl}acetic acid hydrochloride

• ChemBase ID: 257224
• Molecular Formular: C8H18ClNO2S
• Molecular Mass: 227.75202
• Monoisotopic Mass: 227.0746775
• SMILES: C(=O)(O)CSCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCSCC(=O)O)CC.Cl
• InChI: InChI=1S/C8H17NO2S.ClH/c1-3-9(4-2)5-6-12-7-8(10)11;/h3-7H2,1-2H3,(H,10,11);1H
• InChIKey: MXEMITNCEQWBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(diethylamino)ethyl]sulfanyl}acetic acid hydrochloride
• IUPAC Traditional name: {[2-(diethylamino)ethyl]sulfanyl}acetic acid hydrochloride
• Synonyms: {[2-(diethylamino)ethyl]thio}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11099627
• PubChem SID: 164313134
• PubChem CID: 43810692

CALCULATED PROPERTIES

• Acid pKa: 4.474335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8981985
• LogD (pH = 7.4): -1.8690318
• Log P: -1.868052
• Molar Refractivity: 52.8434 cm^3
• Polarizability: 20.575348 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.86

Product Information

• Purity: 95%