3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

C12H13ClFNOS — CID 69386345

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2c(F)cccc2Cl)=NO1
InChIInChI=1S/C12H13ClFNOS/c1-12(2)6-11(15-16-12)17-7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeyITRFUHUKJZSFIL-UHFFFAOYSA-N
MW273.76 g/mol
LogP4.22
Rot. Bonds2

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 69386345) has the molecular formula C12H13ClFNOS and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID69386345
Molecular FormulaC12H13ClFNOS
Molecular Weight273.76 g/mol
Exact Mass273.04
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2c(F)cccc2Cl)=NO1
InChIInChI=1S/C12H13ClFNOS/c1-12(2)6-11(15-16-12)17-7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeyITRFUHUKJZSFIL-UHFFFAOYSA-N
XLogP4.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-Difluorobenzylthio)-5-ethyl-5-methyl-2-isoxazoline
CID 12137652
Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-
CID 12137655
5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 20749827
3-[(2,6-difluorophenyl)methylsulfanyl]-4-fluoro-5,5-dimethyl-4H-1,2-oxazole
CID 57574499
3-[Chloro-(2,6-difluoro-phenyl)methanesulfonyl]-5,5-dimethyl-4,5-dihydroisoxazole
CID 59739546
3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739629
3-[chloro-(2,6-difluorophenyl)methyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
CID 68533703
3-[(2,3-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69024419
3-[(2,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69025030
3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69028198
3-[(3,5-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69028603
3-[(2,4-difluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69028611

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 69386345) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(SCc2c(F)cccc2Cl)=NO1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is ITRFUHUKJZSFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNOS/c1-12(2)6-11(15-16-12)17-7-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 273.76 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 69386345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).