ethyl 2-nitro-2-phenylsulfanylacetate

C10H11NO4S — CID 13499021

IUPACethyl 2-nitro-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-2-15-10(12)9(11(13)14)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyMRECBFNKENQSIG-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-nitro-2-phenylsulfanylacetate

ethyl 2-nitro-2-phenylsulfanylacetate (PubChem CID 13499021) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl 2-nitro-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-nitro-2-phenylsulfanylacetate
PubChem CID13499021
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Nameethyl 2-nitro-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-2-15-10(12)9(11(13)14)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyMRECBFNKENQSIG-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

Ethyl fluoro(nitro)(phenylsulfanyl)acetate
CID 13499024
Ethyl 2-(4-fluorophenyl)sulfanyl-2-nitropropanoate
CID 140350218
Methyl 2-(diphenyl-lambda4-sulfanylidene)-2-nitroacetate
CID 134917544
Ethyl 2-bromo-2-nitro-2-phenylsulfanylacetate
CID 13594874
Ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate
CID 18683740
2-(Phenylsulfanyl)ethyl nitroacetate
CID 21424170
3-Phenylsulfanylpropyl 2-aminoacetate
CID 53863772
Ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
Cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate
CID 151404374
(1-Nitro-1-phenylsulfanylethyl) formate
CID 173532637
Ethyl 2-azido-2-phenylsulfanylacetate
CID 12065960
Ethyl 3-(benzenesulfonyl)-3-nitropropanoate
CID 14489788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-nitro-2-phenylsulfanylacetate (CID 13499021) is ethyl 2-nitro-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-nitro-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-nitro-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-phenylsulfanylacetate?
The InChIKey is MRECBFNKENQSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-2-15-10(12)9(11(13)14)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 2-nitro-2-phenylsulfanylacetate?
ethyl 2-nitro-2-phenylsulfanylacetate has a molecular weight of 241.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-phenylsulfanylacetate is sourced from PubChem (CID 13499021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).