4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide

C11H15F3NO3S+ — CID 6927942

IUPAC4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide
SMILESCc1cc(C[NH+]2CCS(=O)(=O)CC2)c(C(F)(F)F)o1
InChIInChI=1S/C11H14F3NO3S/c1-8-6-9(10(18-8)11(12,13)14)7-15-2-4-19(16,17)5-3-15/h6H,2-5,7H2,1H3/p+1
InChIKeyPFXOKYSBTXWOPU-UHFFFAOYSA-O
MW298.31 g/mol
LogP0.42
Rot. Bonds2

About 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide

4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide (PubChem CID 6927942) has the molecular formula C11H15F3NO3S+ and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide.

Molecular Properties

Compound Name4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide
PubChem CID6927942
Molecular FormulaC11H15F3NO3S+
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide
SMILESCc1cc(C[NH+]2CCS(=O)(=O)CC2)c(C(F)(F)F)o1
InChIInChI=1S/C11H14F3NO3S/c1-8-6-9(10(18-8)11(12,13)14)7-15-2-4-19(16,17)5-3-15/h6H,2-5,7H2,1H3/p+1
InChIKeyPFXOKYSBTXWOPU-UHFFFAOYSA-O
XLogP0.42
TPSA51.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide with MolForge

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Related Compounds

4-[[5-Methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 2738457
N-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)-2-fluorobenzenesulfonamide
CID 49684167
N-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)-3-(trifluoromethyl)benzenesulfonamide
CID 49684240
N-({1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl}methyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71796744
N-[(2,5-dimethylfuran-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71796910
(2,5-Dimethylfuran-3-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71933485
N-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)-2-phenylethanesulfonamide
CID 49684176
N-methyl-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanamine
CID 83595177
N-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]acetamide
CID 130471257
N-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]propanamide
CID 130471318
1-[[5-Methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol
CID 142256495
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43121184

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
The IUPAC name of 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide (CID 6927942) is 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide.
What is the SMILES notation for 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
The canonical SMILES for 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide is Cc1cc(C[NH+]2CCS(=O)(=O)CC2)c(C(F)(F)F)o1.
What is the InChIKey of 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
The InChIKey is PFXOKYSBTXWOPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14F3NO3S/c1-8-6-9(10(18-8)11(12,13)14)7-15-2-4-19(16,17)5-3-15/h6H,2-5,7H2,1H3/p+1.
What are the key properties of 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide has a molecular weight of 298.31 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinan-4-ium 1,1-dioxide is sourced from PubChem (CID 6927942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).