ethyl 2-[(carbamoylmethyl)sulfanyl]acetate

• ChemBase ID: 110432
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: CCOC(=O)CSCC(=O)N
• Canonical SMILES: CCOC(=O)CSCC(=O)N
• InChI: InChI=1S/C6H11NO3S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H2,7,8)
• InChIKey: ZCEFPIFIFCHBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(carbamoylmethyl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(carbamoylmethyl)sulfanyl]acetate
• Synonyms: ETHYL-2-(CARBAMOYLMETHYLTHIO) ACETATE

Database IDs

• PubChem SID: 162106386
• PubChem CID: 331102

CALCULATED PROPERTIES

• Acid pKa: 15.9041195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74736226
• LogD (pH = 7.4): -0.74736226
• Log P: -0.74736226
• Molar Refractivity: 42.696 cm^3
• Polarizability: 16.908424 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214992

MP Biomedicals Rare Chemical collection