3-[(thiophen-2-ylmethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 255968
• Molecular Formular: C9H13NO2S2
• Molecular Mass: 231.33502
• Monoisotopic Mass: 231.03877066
• SMILES: S1(=O)(=O)CC(NCc2sccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1cccs1
• InChI: InChI=1S/C9H13NO2S2/c11-14(12)5-3-8(7-14)10-6-9-2-1-4-13-9/h1-2,4,8,10H,3,5-7H2
• InChIKey: YPQKKLLKNACPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(thiophen-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-(thien-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD07366299
• PubChem SID: 164311878
• PubChem CID: 4961865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0406668
• LogD (pH = 7.4): -0.32843485
• Log P: 0.22455963
• Molar Refractivity: 56.7469 cm^3
• Polarizability: 23.19485 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.042

Product Information

• Purity: 95%