tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium

C14H15F3N2O3S — CID 174103434

IUPACtert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium
SMILESC=CC(=N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O3S/c1-5-12(18-23(22)13(2,3)4)9-6-10(14(15,16)17)8-11(7-9)19(20)21/h5-8H,1H2,2-4H3
InChIKeyZXWJSXGPYQKHEQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium

tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium (PubChem CID 174103434) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium
PubChem CID174103434
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Nametert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium
SMILESC=CC(=N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O3S/c1-5-12(18-23(22)13(2,3)4)9-6-10(14(15,16)17)8-11(7-9)19(20)21/h5-8H,1H2,2-4H3
InChIKeyZXWJSXGPYQKHEQ-UHFFFAOYSA-N
XLogP4.05
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide
CID 177043790
tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium
CID 174206065
2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 163731077
3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
CID 163362867
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
(E)-N-methoxy-1-(3-nitrophenyl)prop-2-en-1-imine
CID 142946901
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide
CID 175229942
tert-butyl-[[(1R)-1-[2-fluoro-5-nitro-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-oxidosulfanium
CID 174103365

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium (CID 174103434) is tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium is C=CC(=N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium?
The InChIKey is ZXWJSXGPYQKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-5-12(18-23(22)13(2,3)4)9-6-10(14(15,16)17)8-11(7-9)19(20)21/h5-8H,1H2,2-4H3.
What are the key properties of tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium?
tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium has a molecular weight of 348.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium is sourced from PubChem (CID 174103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).