(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane

C12H14F2N2O2S — CID 11507530

IUPAC(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(Cc1c(F)cccc1F)C1=NOC(C)(C)C1
InChIInChI=1S/C12H14F2N2O2S/c1-12(2)6-11(16-18-12)19(15,17)7-8-9(13)4-3-5-10(8)14/h3-5,15H,6-7H2,1-2H3
InChIKeyUTKVSNPKVIYADO-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.02
Rot. Bonds2

About (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane

(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane (PubChem CID 11507530) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane
PubChem CID11507530
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(Cc1c(F)cccc1F)C1=NOC(C)(C)C1
InChIInChI=1S/C12H14F2N2O2S/c1-12(2)6-11(16-18-12)19(15,17)7-8-9(13)4-3-5-10(8)14/h3-5,15H,6-7H2,1-2H3
InChIKeyUTKVSNPKVIYADO-UHFFFAOYSA-N
XLogP3.02
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
The IUPAC name of (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane (CID 11507530) is (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane.
What is the SMILES notation for (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
The canonical SMILES for (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane is [H]N=S(=O)(Cc1c(F)cccc1F)C1=NOC(C)(C)C1.
What is the InChIKey of (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
The InChIKey is UTKVSNPKVIYADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-12(2)6-11(16-18-12)19(15,17)7-8-9(13)4-3-5-10(8)14/h3-5,15H,6-7H2,1-2H3.
What are the key properties of (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane has a molecular weight of 288.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane is sourced from PubChem (CID 11507530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).