3-(cyclopropylamino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 255921
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: S1(=O)(=O)CC(NC2CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)NC1CC1
• InChI: InChI=1S/C7H13NO2S/c9-11(10)4-3-7(5-11)8-6-1-2-6/h6-8H,1-5H2
• InChIKey: YPQGVNVOARBNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(cyclopropylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(cyclopropylamino)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD06655702
• PubChem SID: 164311831
• PubChem CID: 4962275

CALCULATED PROPERTIES

• Polarizability: 17.895193 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6751788
• LogD (pH = 7.4): -1.9733924
• Log P: -0.94723034
• Molar Refractivity: 42.4556 cm^3

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -1.257

Product Information

• Purity: 95%