methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate

C16H15NO5S — CID 101383623

IUPACmethyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C16H15NO5S/c1-21-12-9-7-11(8-10-12)15(16(18)22-2)23-14-6-4-3-5-13(14)17(19)20/h3-10,15H,1-2H3
InChIKeyHGICYAHXYWSHOP-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.61
Rot. Bonds6

About methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate

methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate (PubChem CID 101383623) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
PubChem CID101383623
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namemethyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C16H15NO5S/c1-21-12-9-7-11(8-10-12)15(16(18)22-2)23-14-6-4-3-5-13(14)17(19)20/h3-10,15H,1-2H3
InChIKeyHGICYAHXYWSHOP-UHFFFAOYSA-N
XLogP3.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.61
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 (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13134884
methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
CID 148638396
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10817041
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13468966
methyl 2-acetylsulfanyl-2-(4-methoxyphenyl)acetate
CID 10934044
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate (CID 101383623) is methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate is COC(=O)C(Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is HGICYAHXYWSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-12-9-7-11(8-10-12)15(16(18)22-2)23-14-6-4-3-5-13(14)17(19)20/h3-10,15H,1-2H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate?
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 333.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 101383623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).