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

• ChemBase ID: 258103
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: S1(=O)(=O)CC(CC1)NCCC
• Canonical SMILES: CCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H15NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h7-8H,2-6H2,1H3
• InChIKey: POJSXHDVRJSEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(propylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-propylamine

Database IDs

• MDL Number: MFCD04638776
• PubChem SID: 164314013
• PubChem CID: 3703923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5406337
• LogD (pH = 7.4): -2.025755
• Log P: -0.5334645
• Molar Refractivity: 44.517 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.553

Product Information

• Purity: 95%