1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine

C9H10F2N2O3S — CID 175061141

IUPAC1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
SMILESCON=Cc1cnc(SOCCC=C(F)F)o1
InChIInChI=1S/C9H10F2N2O3S/c1-14-13-6-7-5-12-9(16-7)17-15-4-2-3-8(10)11/h3,5-6H,2,4H2,1H3
InChIKeyUSHZBOMNBPSWQM-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.85
Rot. Bonds7

About 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine

1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine (PubChem CID 175061141) has the molecular formula C9H10F2N2O3S and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
PubChem CID175061141
Molecular FormulaC9H10F2N2O3S
Molecular Weight264.25 g/mol
Exact Mass264.04
IUPAC Name1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
SMILESCON=Cc1cnc(SOCCC=C(F)F)o1
InChIInChI=1S/C9H10F2N2O3S/c1-14-13-6-7-5-12-9(16-7)17-15-4-2-3-8(10)11/h3,5-6H,2,4H2,1H3
InChIKeyUSHZBOMNBPSWQM-UHFFFAOYSA-N
XLogP2.85
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610226
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610227
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247571
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247572
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 150483352
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 150483353
(Z)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 150658513
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150933598
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150933599
(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 151352974
(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 151352975
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
CID 151594031

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The IUPAC name of 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine (CID 175061141) is 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine.
What is the SMILES notation for 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The canonical SMILES for 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine is CON=Cc1cnc(SOCCC=C(F)F)o1.
What is the InChIKey of 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The InChIKey is USHZBOMNBPSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3S/c1-14-13-6-7-5-12-9(16-7)17-15-4-2-3-8(10)11/h3,5-6H,2,4H2,1H3.
What are the key properties of 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine has a molecular weight of 264.25 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine is sourced from PubChem (CID 175061141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).