3-[(furan-2-ylmethyl)amino]-4-hydroxy-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 30103
• Molecular Formular: C9H13NO4S
• Molecular Mass: 231.26882
• Monoisotopic Mass: 231.0565289
• SMILES: S1(=O)(=O)CC(C(C1)O)NCc1occc1
• Canonical SMILES: OC1CS(=O)(=O)CC1NCc1ccco1
• InChI: InChI=1S/C9H13NO4S/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7/h1-3,8-11H,4-6H2
• InChIKey: ORLZFELKWVMUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-[(furan-2-ylmethyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-[(furan-2-ylmethyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[(Furan-2-ylmethyl)-amino]-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol; 4-[(2-furylmethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

Database IDs

• MDL Number: MFCD02081102
• PubChem SID: 160993410
• PubChem CID: 650403

CALCULATED PROPERTIES

• Acid pKa: 13.720169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3531394
• LogD (pH = 7.4): -1.3693258
• Log P: -1.3183697
• Molar Refractivity: 52.9314 cm^3
• Polarizability: 22.088337 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141°C
• Hydrophobicity(logP): -0.636

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%