3-(butylamino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 114757
• Molecular Formular: C8H17NO2S
• Molecular Mass: 191.29108
• Monoisotopic Mass: 191.09799979
• SMILES: S1(=O)(=O)CC(CC1)NCCCC
• Canonical SMILES: CCCCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3
• InChIKey: DROVFJSAGGLUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(butylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: Butyl(1,1-dioxidotetrahydro-3-thienyl)amine hydrochloride

Database IDs

• MDL Number: MFCD00456576
• PubChem SID: 162100674
• PubChem CID: 2831159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.116017
• LogD (pH = 7.4): -1.6282159
• Log P: -0.08889584
• Molar Refractivity: 49.118 cm^3
• Polarizability: 20.447124 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.667

Product Information

• Purity: 95+%
• Salt Data: HCl