ethyl 2-(carbamimidoylsulfanyl)acetate hydrochloride

• ChemBase ID: 37499
• Molecular Formular: C5H11ClN2O2S
• Molecular Mass: 198.67104
• Monoisotopic Mass: 198.02297628
• SMILES: NC(=N)SCC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CSC(=N)N.Cl
• InChI: InChI=1S/C5H10N2O2S.ClH/c1-2-9-4(8)3-10-5(6)7;/h2-3H2,1H3,(H3,6,7);1H
• InChIKey: QEKWEHAOVLAGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(carbamimidoylsulfanyl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(carbamimidoylsulfanyl)acetate hydrochloride
• Synonyms: Ethyl {[amino(imino)methyl]thio}acetate hydrochloride

Database IDs

• MDL Number: MFCD00756821
• PubChem SID: 161000806
• PubChem CID: 46736991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3314629
• LogD (pH = 7.4): -2.2474763
• Log P: 0.08281192
• Molar Refractivity: 50.7292 cm^3
• Polarizability: 15.717084 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false