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

C9H10F2N2O2S — CID 150483352

IUPAC(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
SMILESCO/N=C\c1cnc(SCCC=C(F)F)o1
InChIInChI=1S/C9H10F2N2O2S/c1-14-13-6-7-5-12-9(15-7)16-4-2-3-8(10)11/h3,5-6H,2,4H2,1H3/b13-6-
InChIKeyHUHHQJUAQMWPON-MLPAPPSSSA-N
MW248.25 g/mol
LogP2.92
Rot. Bonds6

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

(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine (PubChem CID 150483352) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
PubChem CID150483352
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
SMILESCO/N=C\c1cnc(SCCC=C(F)F)o1
InChIInChI=1S/C9H10F2N2O2S/c1-14-13-6-7-5-12-9(15-7)16-4-2-3-8(10)11/h3,5-6H,2,4H2,1H3/b13-6-
InChIKeyHUHHQJUAQMWPON-MLPAPPSSSA-N
XLogP2.92
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The IUPAC name of (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine (CID 150483352) is (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine.
What is the SMILES notation for (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The canonical SMILES for (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine is CO/N=C\c1cnc(SCCC=C(F)F)o1.
What is the InChIKey of (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The InChIKey is HUHHQJUAQMWPON-MLPAPPSSSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c1-14-13-6-7-5-12-9(15-7)16-4-2-3-8(10)11/h3,5-6H,2,4H2,1H3/b13-6-.
What are the key properties of (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine has a molecular weight of 248.25 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine is sourced from PubChem (CID 150483352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).