ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate

C11H11F3N2O5S — CID 59673988

IUPACethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O5S/c1-3-21-10(17)15-22(2,20)9-5-4-7(16(18)19)6-8(9)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyVFXOEXMFMIRGHN-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.23
Rot. Bonds3

About ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate

ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59673988) has the molecular formula C11H11F3N2O5S and a molecular weight of 340.28 g/mol. Its IUPAC name is ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID59673988
Molecular FormulaC11H11F3N2O5S
Molecular Weight340.28 g/mol
Exact Mass340.03
IUPAC Nameethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O5S/c1-3-21-10(17)15-22(2,20)9-5-4-7(16(18)19)6-8(9)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyVFXOEXMFMIRGHN-UHFFFAOYSA-N
XLogP3.23
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
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tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
CID 58863505
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
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ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
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CID 7851443

Frequently Asked Questions

What is the IUPAC name of ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate (CID 59673988) is ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is VFXOEXMFMIRGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5S/c1-3-21-10(17)15-22(2,20)9-5-4-7(16(18)19)6-8(9)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 340.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59673988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).