ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate

C17H15NO5S — CID 26471864

IUPACethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5S/c1-2-23-16(19)11-24-15-9-8-13(10-14(15)18(21)22)17(20)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyOMDHGBACHKHFBG-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.48
Rot. Bonds7

About ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate

ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 26471864) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
PubChem CID26471864
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Nameethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5S/c1-2-23-16(19)11-24-15-9-8-13(10-14(15)18(21)22)17(20)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyOMDHGBACHKHFBG-UHFFFAOYSA-N
XLogP3.48
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
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

4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
CID 4117621
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
ethyl 2-(4-benzoylphenyl)-2-nitroacetate
CID 21282035
ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate (CID 26471864) is ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is OMDHGBACHKHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-2-23-16(19)11-24-15-9-8-13(10-14(15)18(21)22)17(20)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate?
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 345.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 26471864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).