3-methyl-3-[(prop-2-en-1-yl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 30059
• Molecular Formular: C8H16ClNO2S
• Molecular Mass: 225.73614
• Monoisotopic Mass: 225.05902744
• SMILES: S1(=O)(=O)CC(CC1)(NCC=C)C.Cl
• Canonical SMILES: C=CCNC1(C)CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H15NO2S.ClH/c1-3-5-9-8(2)4-6-12(10,11)7-8;/h3,9H,1,4-7H2,2H3;1H
• InChIKey: RWCWUBODBXPCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00456597
• PubChem SID: 160993366
• PubChem CID: 2830166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9336672
• LogD (pH = 7.4): -1.2002565
• Log P: -0.40096837
• Molar Refractivity: 49.0453 cm^3
• Polarizability: 20.20211 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false