5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole

C15H15F4NO3S — CID 155776868

IUPAC5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole
SMILESC=CCOc1c(F)c(F)c(OCSC2=NOC(C)(C)C2)c(F)c1F
InChIInChI=1S/C15H15F4NO3S/c1-4-5-21-13-9(16)11(18)14(12(19)10(13)17)22-7-24-8-6-15(2,3)23-20-8/h4H,1,5-7H2,2-3H3
InChIKeyOOCSWFJVYNMMAO-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.39
Rot. Bonds6

About 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole

5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole (PubChem CID 155776868) has the molecular formula C15H15F4NO3S and a molecular weight of 365.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole
PubChem CID155776868
Molecular FormulaC15H15F4NO3S
Molecular Weight365.35 g/mol
Exact Mass365.07
IUPAC Name5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole
SMILESC=CCOc1c(F)c(F)c(OCSC2=NOC(C)(C)C2)c(F)c1F
InChIInChI=1S/C15H15F4NO3S/c1-4-5-21-13-9(16)11(18)14(12(19)10(13)17)22-7-24-8-6-15(2,3)23-20-8/h4H,1,5-7H2,2-3H3
InChIKeyOOCSWFJVYNMMAO-UHFFFAOYSA-N
XLogP4.39
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole (CID 155776868) is 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole is C=CCOc1c(F)c(F)c(OCSC2=NOC(C)(C)C2)c(F)c1F.
What is the InChIKey of 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole?
The InChIKey is OOCSWFJVYNMMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO3S/c1-4-5-21-13-9(16)11(18)14(12(19)10(13)17)22-7-24-8-6-15(2,3)23-20-8/h4H,1,5-7H2,2-3H3.
What are the key properties of 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole has a molecular weight of 365.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenoxy)methylsulfanyl]-4H-1,2-oxazole is sourced from PubChem (CID 155776868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).