methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate

C11H14N2O4S — CID 80886168

IUPACmethyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4S/c1-3-12-8-4-9(13(15)16)6-10(5-8)18-7-11(14)17-2/h4-6,12H,3,7H2,1-2H3
InChIKeyLLAFQKVWIFLXEW-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.29
Rot. Bonds6

About methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate

methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate (PubChem CID 80886168) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
PubChem CID80886168
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
SMILESCCNc1cc(SCC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4S/c1-3-12-8-4-9(13(15)16)6-10(5-8)18-7-11(14)17-2/h4-6,12H,3,7H2,1-2H3
InChIKeyLLAFQKVWIFLXEW-UHFFFAOYSA-N
XLogP2.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
CID 80922757
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate (CID 80886168) is methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate is CCNc1cc(SCC(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate?
The InChIKey is LLAFQKVWIFLXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-3-12-8-4-9(13(15)16)6-10(5-8)18-7-11(14)17-2/h4-6,12H,3,7H2,1-2H3.
What are the key properties of methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate?
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate has a molecular weight of 270.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 80886168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).