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

• ChemBase ID: 23929
• Molecular Formular: C9H14ClNO3S
• Molecular Mass: 251.73036
• Monoisotopic Mass: 251.03829199
• SMILES: S1(=O)(=O)CC(NCc2occc2)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1ccco1.Cl
• InChI: InChI=1S/C9H13NO3S.ClH/c11-14(12)5-3-8(7-14)10-6-9-2-1-4-13-9;/h1-2,4,8,10H,3,5-7H2;1H
• InChIKey: RZDQJRCXJYZURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride; 3-[(furan-2-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride; 3-[(furan-2-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: 3-((furan-2-ylmethyl)amino)tetrahydrothiophene 1,1-dioxide hydrochloride; (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-furan-2-ylme hydrochloride; N-(1,1-dioxidotetrahydrothien-3-yl)-N-(2-furylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD02165869
• PubChem SID: 160987236
• PubChem CID: 2979512

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

Physical Property

• Hydrophobicity(logP): -0.512

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl