3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole

C12H12ClF2NO2S — CID 68533703

IUPAC3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)C(Cl)c2c(F)cccc2F)=NO1
InChIInChI=1S/C12H12ClF2NO2S/c1-12(2)6-9(16-18-12)19(17)11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3
InChIKeyDRJPNIDWLLWYNA-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.46
Rot. Bonds2

About 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole

3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 68533703) has the molecular formula C12H12ClF2NO2S and a molecular weight of 307.75 g/mol. Its IUPAC name is 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID68533703
Molecular FormulaC12H12ClF2NO2S
Molecular Weight307.75 g/mol
Exact Mass307.02
IUPAC Name3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)C(Cl)c2c(F)cccc2F)=NO1
InChIInChI=1S/C12H12ClF2NO2S/c1-12(2)6-9(16-18-12)19(17)11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3
InChIKeyDRJPNIDWLLWYNA-UHFFFAOYSA-N
XLogP3.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole (CID 68533703) is 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)C(Cl)c2c(F)cccc2F)=NO1.
What is the InChIKey of 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is DRJPNIDWLLWYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO2S/c1-12(2)6-9(16-18-12)19(17)11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 307.75 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 68533703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).