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

C12H13F2NOS — CID 69028603

IUPAC3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2cc(F)cc(F)c2)=NO1
InChIInChI=1S/C12H13F2NOS/c1-12(2)6-11(15-16-12)17-7-8-3-9(13)5-10(14)4-8/h3-5H,6-7H2,1-2H3
InChIKeyROWCCRHQLLHSMZ-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.71
Rot. Bonds2

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

3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 69028603) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID69028603
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2cc(F)cc(F)c2)=NO1
InChIInChI=1S/C12H13F2NOS/c1-12(2)6-11(15-16-12)17-7-8-3-9(13)5-10(14)4-8/h3-5H,6-7H2,1-2H3
InChIKeyROWCCRHQLLHSMZ-UHFFFAOYSA-N
XLogP3.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 69028603) is 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(SCc2cc(F)cc(F)c2)=NO1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is ROWCCRHQLLHSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c1-12(2)6-11(15-16-12)17-7-8-3-9(13)5-10(14)4-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 257.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 69028603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).