methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate

C11H11NO5S — CID 14923347

IUPACmethyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5S/c1-17-11(14)7-18-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-5H,6-7H2,1H3
InChIKeyYYTLIJRQZVLFOG-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.68
Rot. Bonds6

About methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate

methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate (PubChem CID 14923347) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
PubChem CID14923347
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Namemethyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5S/c1-17-11(14)7-18-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-5H,6-7H2,1H3
InChIKeyYYTLIJRQZVLFOG-UHFFFAOYSA-N
XLogP1.68
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.68
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

methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
CID 43218442
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 43414117
2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate
CID 175375616
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate (CID 14923347) is methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate?
The InChIKey is YYTLIJRQZVLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-17-11(14)7-18-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate?
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate has a molecular weight of 269.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 14923347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).