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

• ChemBase ID: 259453
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: C(=O)(O)CSCCN(C)C
• Canonical SMILES: CN(CCSCC(=O)O)C
• InChI: InChI=1S/C6H13NO2S/c1-7(2)3-4-10-5-6(8)9/h3-5H2,1-2H3,(H,8,9)
• InChIKey: WLKADMLMRXJDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366755
• PubChem SID: 164315363
• PubChem CID: 16792749

CALCULATED PROPERTIES

• Acid pKa: 4.3523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6006534
• LogD (pH = 7.4): -2.5858111
• Log P: -2.5805125
• Molar Refractivity: 43.3462 cm^3
• Polarizability: 16.905375 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.918

Product Information

• Purity: 95%