3-amino-4-(pyrrolidin-1-yl)-1λ6-thiolane-1,1-dione dihydrochloride

• ChemBase ID: 267910
• Molecular Formular: C8H18Cl2N2O2S
• Molecular Mass: 277.21172
• Monoisotopic Mass: 276.04660419
• SMILES: S1(=O)(=O)CC(C(C1)N)N1CCCC1.Cl.Cl
• Canonical SMILES: NC1CS(=O)(=O)CC1N1CCCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2S.2ClH/c9-7-5-13(11,12)6-8(7)10-3-1-2-4-10;;/h7-8H,1-6,9H2;2*1H
• InChIKey: HLMRGMUIIASRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(pyrrolidin-1-yl)-1λ^6-thiolane-1,1-dione dihydrochloride
• IUPAC Traditional name: 3-amino-4-(pyrrolidin-1-yl)-1λ^6-thiolane-1,1-dione dihydrochloride
• Synonyms: 3-amino-4-(pyrrolidin-1-yl)-1$l^{6}-thiolane-1,1-dione dihydrochloride

Database IDs

• MDL Number: MFCD16622045
• PubChem SID: 164323820
• PubChem CID: 47003156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9213994
• LogD (pH = 7.4): -2.0488198
• Log P: -1.4211259
• Molar Refractivity: 50.4211 cm^3
• Polarizability: 21.257298 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.828

Product Information

• Purity: 95%