3-aminothiolan-2-one hydrochloride

• ChemBase ID: 102519
• Molecular Formular: C4H8ClNOS
• Molecular Mass: 153.63042
• Monoisotopic Mass: 153.00151256
• SMILES: Cl.NC1CCSC1=O
• Canonical SMILES: O=C1SCCC1N.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: 3-aminothiolan-2-one hydrochloride
• IUPAC Traditional name: C4H7nos hydrochloride; DL-homocysteine thiolactone hydrochloride
• Synonyms: DL-2-Amino-4-mercaptobutyric acid-1,4-thiolactone; DL-HOMOCYSTEINE THIOLACTONE HYDROCHLORIDE; DL-2-Amino-4-mercaptobutyric acid 1,4-thiolactone hydrochloride; DL-Homocysteine thiolactone hydrochloride; 3-aminodihydrothiophen-2(3H)-one hydrochloride; DL-HOMOCYSTEINETHIOLACTONE HCl; (+/-)-3-Amino-dihydro-thiophen-2-one Hydrochloride; 3-Aminodihydro-2-(3H)-thiophenone Hydrochloride; dl Homocysteine Thiolactone Hydrochloride; 3-aminothiolan-2-one hydrochloride; DL-2-氨基-4-巯基丁酸 1,4-硫内酯 盐酸盐; 3-氨基二氢噻吩-2-酮 盐酸盐

Database IDs

• CAS Number: 6038-19-3
• EC Number: 227-923-3
• MDL Number: MFCD00012724
• Beilstein Number: 3689338
• PubChem SID: 24878088; 162088115
• PubChem CID: 110753

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

• Apperance: White Crystalline Powder
• Melting Point: ~203 °C (dec.); 200-201°C; 201 - 203°C; 202 °C (dec.)(lit.)
• Hydrophobicity(logP): -0.723

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XN1928400
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 95%; 95+%; 99%
• Salt Data: HCl
• Loss on Drying: ≤0.5% loss on drying
• Empirical Formula (Hill Notation): C4H7NOS · HCl

DETAILS

MP Biomedicals - 05207595

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101976

Hydrochloride
Crystalline

Sigma Aldrich - 53530

Packaging
25 g in glass bottle