(3S)-3-aminothiolan-2-one hydrochloride

• ChemBase ID: 132396
• Molecular Formular: C4H8ClNOS
• Molecular Mass: 153.63042
• Monoisotopic Mass: 153.00151256
• SMILES: C1CSC(=O)[C@H]1N.Cl
• Canonical SMILES: O=C1SCC[C@@H]1N.Cl
• InChI: InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m0./s1
• InChIKey: ZSEGSUBKDDEALH-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminothiolan-2-one hydrochloride
• IUPAC Traditional name: homocysteine thiolactone hydrochloride
• Synonyms: L-2-Amino-4-mercaptobutyric acid 1,4-thiolactone hydrochloride; L-Homocysteine thiolactone hydrochloride

Database IDs

• CAS Number: 31828-68-9
• EC Number: 250-824-1
• MDL Number: MFCD00065494
• Beilstein Number: 3911455
• PubChem SID: 24895745; 24878086; 162226673
• PubChem CID: 10313226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5003874
• LogD (pH = 7.4): -0.81341934
• Log P: -0.25033888
• Molar Refractivity: 29.7591 cm^3
• Polarizability: 12.082556 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-191 °C
• Optical Rotation: [α]20/D +22.5±1°, c = 2.5% in 5 M HCl

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (TLC); ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C4H7NOS · HCl