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

C14H15ClFNOS — CID 175490405

IUPAC3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCC=Cc2ccc(F)cc2Cl)=NO1
InChIInChI=1S/C14H15ClFNOS/c1-14(2)9-13(17-18-14)19-7-3-4-10-5-6-11(16)8-12(10)15/h3-6,8H,7,9H2,1-2H3
InChIKeyYTVBWBFTIQMUNF-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.74
Rot. Bonds3

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

3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 175490405) has the molecular formula C14H15ClFNOS and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID175490405
Molecular FormulaC14H15ClFNOS
Molecular Weight299.80 g/mol
Exact Mass299.05
IUPAC Name3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCC=Cc2ccc(F)cc2Cl)=NO1
InChIInChI=1S/C14H15ClFNOS/c1-14(2)9-13(17-18-14)19-7-3-4-10-5-6-11(16)8-12(10)15/h3-6,8H,7,9H2,1-2H3
InChIKeyYTVBWBFTIQMUNF-UHFFFAOYSA-N
XLogP4.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.74
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-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 175490405) is 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(SCC=Cc2ccc(F)cc2Cl)=NO1.
What is the InChIKey of 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is YTVBWBFTIQMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNOS/c1-14(2)9-13(17-18-14)19-7-3-4-10-5-6-11(16)8-12(10)15/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 299.80 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-4-fluorophenyl)prop-2-enylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 175490405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).