tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium

C12H19N2O4S+ — CID 134839720

IUPACtert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium
SMILESCCOS(=O)(=[NH+]C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O4S/c1-5-18-19(17,13-12(2,3)4)11-8-6-10(7-9-11)14(15)16/h6-9H,5H2,1-4H3/p+1
InChIKeyMUWRMYYTSYLBDP-UHFFFAOYSA-O
MW287.36 g/mol
LogP1.25
Rot. Bonds4

About tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium

tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium (PubChem CID 134839720) has the molecular formula C12H19N2O4S+ and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium.

Molecular Properties

Compound Nametert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium
PubChem CID134839720
Molecular FormulaC12H19N2O4S+
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Nametert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium
SMILESCCOS(=O)(=[NH+]C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O4S/c1-5-18-19(17,13-12(2,3)4)11-8-6-10(7-9-11)14(15)16/h6-9H,5H2,1-4H3/p+1
InChIKeyMUWRMYYTSYLBDP-UHFFFAOYSA-O
XLogP1.25
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium?
The IUPAC name of tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium (CID 134839720) is tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium.
What is the SMILES notation for tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium?
The canonical SMILES for tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium is CCOS(=O)(=[NH+]C(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium?
The InChIKey is MUWRMYYTSYLBDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O4S/c1-5-18-19(17,13-12(2,3)4)11-8-6-10(7-9-11)14(15)16/h6-9H,5H2,1-4H3/p+1.
What are the key properties of tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium?
tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium has a molecular weight of 287.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium is sourced from PubChem (CID 134839720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).