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

• ChemBase ID: 267074
• Molecular Formular: C8H18Cl2N2O3S
• Molecular Mass: 293.21112
• Monoisotopic Mass: 292.04151881
• SMILES: S1(=O)(=O)CC(C(C1)N)N1CCOCC1.Cl.Cl
• Canonical SMILES: NC1CS(=O)(=O)CC1N1CCOCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O3S.2ClH/c9-7-5-14(11,12)6-8(7)10-1-3-13-4-2-10;;/h7-8H,1-6,9H2;2*1H
• InChIKey: VHSHUWGEWPYFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040128
• PubChem SID: 164322984
• PubChem CID: 47002924

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.289935
• LogD (pH = 7.4): -2.6025934
• Log P: -2.0454237
• Molar Refractivity: 51.9546 cm^3
• Polarizability: 21.987085 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.483

Product Information

• Purity: 95%