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

• ChemBase ID: 244792
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: C(=O)(N(C)C)CSCC(=O)O
• Canonical SMILES: CN(C(=O)CSCC(=O)O)C
• InChI: InChI=1S/C6H11NO3S/c1-7(2)5(8)3-11-4-6(9)10/h3-4H2,1-2H3,(H,9,10)
• InChIKey: KVGTZQOYZFOSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06385598
• PubChem SID: 164300702
• PubChem CID: 2496512

CALCULATED PROPERTIES

• Acid pKa: 4.2195764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.102888
• LogD (pH = 7.4): -3.8227534
• Log P: -0.80271214
• Molar Refractivity: 42.9717 cm^3
• Polarizability: 16.671755 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%