[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane

C12H12ClF3N2O2S — CID 59669381

IUPAC[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(C1=NOC(C)(C)C1)C(F)(Cl)c1c(F)cccc1F
InChIInChI=1S/C12H12ClF3N2O2S/c1-11(2)6-9(18-20-11)21(17,19)12(13,16)10-7(14)4-3-5-8(10)15/h3-5,17H,6H2,1-2H3
InChIKeyCAJCCNKJNNHJJN-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.84
Rot. Bonds2

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

[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane (PubChem CID 59669381) has the molecular formula C12H12ClF3N2O2S and a molecular weight of 340.75 g/mol. Its IUPAC name is [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane
PubChem CID59669381
Molecular FormulaC12H12ClF3N2O2S
Molecular Weight340.75 g/mol
Exact Mass340.03
IUPAC Name[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(C1=NOC(C)(C)C1)C(F)(Cl)c1c(F)cccc1F
InChIInChI=1S/C12H12ClF3N2O2S/c1-11(2)6-9(18-20-11)21(17,19)12(13,16)10-7(14)4-3-5-8(10)15/h3-5,17H,6H2,1-2H3
InChIKeyCAJCCNKJNNHJJN-UHFFFAOYSA-N
XLogP3.84
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
The IUPAC name of [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane (CID 59669381) is [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane.
What is the SMILES notation for [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
The canonical SMILES for [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane is [H]N=S(=O)(C1=NOC(C)(C)C1)C(F)(Cl)c1c(F)cccc1F.
What is the InChIKey of [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
The InChIKey is CAJCCNKJNNHJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2S/c1-11(2)6-9(18-20-11)21(17,19)12(13,16)10-7(14)4-3-5-8(10)15/h3-5,17H,6H2,1-2H3.
What are the key properties of [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane?
[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane has a molecular weight of 340.75 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-λ6-sulfane is sourced from PubChem (CID 59669381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).