(E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane

C14H20F3NO3S2 — CID 156880771

IUPAC(E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane
SMILESCCS(=O)(=O)c1cc(/C=N/OCC(F)(F)F)ccc1C(C)C.S
InChIInChI=1S/C14H18F3NO3S.H2S/c1-4-22(19,20)13-7-11(5-6-12(13)10(2)3)8-18-21-9-14(15,16)17;/h5-8,10H,4,9H2,1-3H3;1H2/b18-8+;
InChIKeyLYLHTLFCCZUUQY-JUIXXEQESA-N
MW371.45 g/mol
LogP3.63
Rot. Bonds6

About (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane

(E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane (PubChem CID 156880771) has the molecular formula C14H20F3NO3S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane.

Molecular Properties

Compound Name(E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane
PubChem CID156880771
Molecular FormulaC14H20F3NO3S2
Molecular Weight371.45 g/mol
Exact Mass371.08
IUPAC Name(E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane
SMILESCCS(=O)(=O)c1cc(/C=N/OCC(F)(F)F)ccc1C(C)C.S
InChIInChI=1S/C14H18F3NO3S.H2S/c1-4-22(19,20)13-7-11(5-6-12(13)10(2)3)8-18-21-9-14(15,16)17;/h5-8,10H,4,9H2,1-3H3;1H2/b18-8+;
InChIKeyLYLHTLFCCZUUQY-JUIXXEQESA-N
XLogP3.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane?
The IUPAC name of (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane (CID 156880771) is (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane.
What is the SMILES notation for (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane?
The canonical SMILES for (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane is CCS(=O)(=O)c1cc(/C=N/OCC(F)(F)F)ccc1C(C)C.S.
What is the InChIKey of (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane?
The InChIKey is LYLHTLFCCZUUQY-JUIXXEQESA-N. The full InChI is InChI=1S/C14H18F3NO3S.H2S/c1-4-22(19,20)13-7-11(5-6-12(13)10(2)3)8-18-21-9-14(15,16)17;/h5-8,10H,4,9H2,1-3H3;1H2/b18-8+;.
What are the key properties of (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane?
(E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane has a molecular weight of 371.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethylsulfonyl-4-propan-2-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanimine;sulfane is sourced from PubChem (CID 156880771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).