3-[(furan-2-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 16485
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: C1(CS(=O)(=O)CC1)NCc1ccco1
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1ccco1
• InChI: InChI=1S/C9H13NO3S/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: WILIKDWKYRCXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD04620323
• PubChem SID: 160979792
• PubChem CID: 2772279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1366887
• LogD (pH = 7.4): -0.77438235
• Log P: -0.6280751
• Molar Refractivity: 52.2479 cm^3
• Polarizability: 21.416412 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false