1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride

• ChemBase ID: 14465
• Molecular Formular: C4H10ClNOS
• Molecular Mass: 155.6463
• Monoisotopic Mass: 155.01716263
• SMILES: O=C(SCCN)C.Cl
• Canonical SMILES: CC(=O)SCCN.Cl
• InChI: InChI=1S/C4H9NOS.ClH/c1-4(6)7-3-2-5;/h2-3,5H2,1H3;1H
• InChIKey: AWSDWONPEAAYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride
• IUPAC Traditional name: S-acetylcysteamine hydrochloride
• Synonyms: Thioacetic acid S-(2-amino-ethyl) ester hydrochloride

Database IDs

• CAS Number: 17612-91-8
• MDL Number: MFCD01672875
• PubChem SID: 160977772
• PubChem CID: 519453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2413392
• LogD (pH = 7.4): -1.8317256
• Log P: -0.3794914
• Molar Refractivity: 31.8615 cm^3
• Polarizability: 12.801876 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false