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

• ChemBase ID: 261228
• Molecular Formular: C7H12ClNO2S
• Molecular Mass: 209.69368
• Monoisotopic Mass: 209.02772731
• SMILES: S1(=O)(=O)CC(CC1)NCC#C.Cl
• Canonical SMILES: C#CCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H11NO2S.ClH/c1-2-4-8-7-3-5-11(9,10)6-7;/h1,7-8H,3-6H2;1H
• InChIKey: JMSFIQZLOUSPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(prop-2-yn-1-ylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-(prop-2-yn-1-ylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD08706425
• PubChem SID: 164317138
• PubChem CID: 45158524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.187929
• LogD (pH = 7.4): -1.552219
• Log P: -1.1847118
• Molar Refractivity: 42.8246 cm^3
• Polarizability: 17.525475 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.011

Product Information

• Purity: 95%