2-{[(diethylcarbamoyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 234369
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: C(=O)(N(CC)CC)CSCC(=O)O
• Canonical SMILES: CCN(C(=O)CSCC(=O)O)CC
• InChI: InChI=1S/C8H15NO3S/c1-3-9(4-2)7(10)5-13-6-8(11)12/h3-6H2,1-2H3,(H,11,12)
• InChIKey: UKRHCWRIDHGXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(diethylcarbamoyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(diethylcarbamoyl)methyl]sulfanyl}acetic acid
• Synonyms: {[2-(diethylamino)-2-oxoethyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06356480
• PubChem SID: 164290279
• PubChem CID: 2497542

CALCULATED PROPERTIES

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.401217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2195563
• LogD (pH = 7.4): -2.97616
• Log P: -0.08909624
• Molar Refractivity: 52.4689 cm^3
• Polarizability: 20.317661 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.513

Product Information

• Purity: 95%