2-(2-nitroselenophen-3-yl)sulfanylacetic acid

C6H5NO4SSe — CID 13099976

IUPAC2-(2-nitroselenophen-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc[se]c1[N+](=O)[O-]
InChIInChI=1S/C6H5NO4SSe/c8-5(9)3-12-4-1-2-13-6(4)7(10)11/h1-2H,3H2,(H,8,9)
InChIKeyVRTFOVRHNNUEJK-UHFFFAOYSA-N
MW266.14 g/mol
LogP0.83
Rot. Bonds4

About 2-(2-nitroselenophen-3-yl)sulfanylacetic acid

2-(2-nitroselenophen-3-yl)sulfanylacetic acid (PubChem CID 13099976) has the molecular formula C6H5NO4SSe and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-(2-nitroselenophen-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-nitroselenophen-3-yl)sulfanylacetic acid
PubChem CID13099976
Molecular FormulaC6H5NO4SSe
Molecular Weight266.14 g/mol
Exact Mass266.91
IUPAC Name2-(2-nitroselenophen-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc[se]c1[N+](=O)[O-]
InChIInChI=1S/C6H5NO4SSe/c8-5(9)3-12-4-1-2-13-6(4)7(10)11/h1-2H,3H2,(H,8,9)
InChIKeyVRTFOVRHNNUEJK-UHFFFAOYSA-N
XLogP0.83
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-(2-nitrothiophen-3-yl)sulfanylacetic acid
CID 4229372
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid
CID 113393451
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid
CID 134096545

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroselenophen-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-nitroselenophen-3-yl)sulfanylacetic acid (CID 13099976) is 2-(2-nitroselenophen-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-nitroselenophen-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-nitroselenophen-3-yl)sulfanylacetic acid is O=C(O)CSc1cc[se]c1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroselenophen-3-yl)sulfanylacetic acid?
The InChIKey is VRTFOVRHNNUEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4SSe/c8-5(9)3-12-4-1-2-13-6(4)7(10)11/h1-2H,3H2,(H,8,9).
What are the key properties of 2-(2-nitroselenophen-3-yl)sulfanylacetic acid?
2-(2-nitroselenophen-3-yl)sulfanylacetic acid has a molecular weight of 266.14 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroselenophen-3-yl)sulfanylacetic acid is sourced from PubChem (CID 13099976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).