3-[(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 10955
• Molecular Formular: C7H14ClNO2S
• Molecular Mass: 211.70956
• Monoisotopic Mass: 211.04337737
• SMILES: C1C(CS(=O)(=O)C1)NCC=C.Cl
• Canonical SMILES: C=CCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H13NO2S.ClH/c1-2-4-8-7-3-5-11(9,10)6-7;/h2,7-8H,1,3-6H2;1H
• InChIKey: WKPLATIOZRZXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione hydrochloride; 3-[(prop-2-en-1-yl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(prop-2-en-1-ylamino)-1λ^6-thiolane-1,1-dione hydrochloride; 3-(prop-2-en-1-ylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: 3-(prop-2-en-1-ylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride; Allyl-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amine hydrochloride

Database IDs

• CAS Number: 5553-32-2
• MDL Number: MFCD06799660
• PubChem SID: 160974262
• PubChem CID: 45074742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1455386
• LogD (pH = 7.4): -1.4114263
• Log P: -0.681545
• Molar Refractivity: 44.4071 cm^3
• Polarizability: 18.365984 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.837

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%