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

C12H13F2NO2S — CID 59669382

IUPAC3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)Cc2c(F)cccc2F)=NO1
InChIInChI=1S/C12H13F2NO2S/c1-12(2)6-11(15-17-12)18(16)7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeySESNPRJTZCUNFD-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.73
Rot. Bonds2

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

3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59669382) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59669382
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)Cc2c(F)cccc2F)=NO1
InChIInChI=1S/C12H13F2NO2S/c1-12(2)6-11(15-17-12)18(16)7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeySESNPRJTZCUNFD-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole (CID 59669382) is 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)Cc2c(F)cccc2F)=NO1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is SESNPRJTZCUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-12(2)6-11(15-17-12)18(16)7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 273.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59669382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).