N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine

C9H9F3N2O2S2 — CID 155231145

IUPACN-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
SMILESCON=Cc1csc(S(=O)CCC(F)=C(F)F)n1
InChIInChI=1S/C9H9F3N2O2S2/c1-16-13-4-6-5-17-9(14-6)18(15)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3
InChIKeyQGKAQQHDRITFKV-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.70
Rot. Bonds6

About N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine

N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine (PubChem CID 155231145) has the molecular formula C9H9F3N2O2S2 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine.

Molecular Properties

Compound NameN-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
PubChem CID155231145
Molecular FormulaC9H9F3N2O2S2
Molecular Weight298.31 g/mol
Exact Mass298.01
IUPAC NameN-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
SMILESCON=Cc1csc(S(=O)CCC(F)=C(F)F)n1
InChIInChI=1S/C9H9F3N2O2S2/c1-16-13-4-6-5-17-9(14-6)18(15)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3
InChIKeyQGKAQQHDRITFKV-UHFFFAOYSA-N
XLogP2.70
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine?
The IUPAC name of N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine (CID 155231145) is N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine.
What is the SMILES notation for N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine?
The canonical SMILES for N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine is CON=Cc1csc(S(=O)CCC(F)=C(F)F)n1.
What is the InChIKey of N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine?
The InChIKey is QGKAQQHDRITFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S2/c1-16-13-4-6-5-17-9(14-6)18(15)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3.
What are the key properties of N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine?
N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine has a molecular weight of 298.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine is sourced from PubChem (CID 155231145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).