2-oxothiolan-3-aminium chloride

• ChemBase ID: 302131
• Molecular Formular: C4H8ClNOS
• Molecular Mass: 153.63042
• Monoisotopic Mass: 153.00151256
• SMILES: C1CSC(=O)C1[NH3+].[Cl-]
• Canonical SMILES: O=C1SCCC1[NH3+].[Cl-]
• InChI: InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
• InChIKey: ZSEGSUBKDDEALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxothiolan-3-aminium chloride
• IUPAC Traditional name: 2-oxothiolan-3-aminium chloride
• Synonyms: DL-Homocysteine thiolactone hydrochloride; DL-高半胱氨酸硫内酯盐酸盐

Database IDs

• CAS Number: 6038-19-3
• EC Number: 227-923-3
• MDL Number: MFCD00012724
• Beilstein Number: 3562103
• Merck Index: 144734

CALCULATED PROPERTIES

• Log P: -0.25033888
• Molar Refractivity: 41.0519 cm^3
• Polarizability: 12.033353 Å^3
• Polar Surface Area: 44.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5003874
• LogD (pH = 7.4): -0.81341934

PROPERTIES

Physical Property

• Melting Point: ca 204°C dec.

Safety Information

• RTECS: XN1928400
• TSCA Listed: 否

Product Information

• Purity: 99%