5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid

C10H9NO4S — CID 169456045

IUPAC5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C=CCS
InChIInChI=1S/C10H9NO4S/c12-10(13)9-6-8(11(14)15)4-3-7(9)2-1-5-16/h1-4,6,16H,5H2,(H,12,13)
InChIKeyXFIJIFYFIGKQCI-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.24
Rot. Bonds4

About 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid

5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid (PubChem CID 169456045) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
PubChem CID169456045
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C=CCS
InChIInChI=1S/C10H9NO4S/c12-10(13)9-6-8(11(14)15)4-3-7(9)2-1-5-16/h1-4,6,16H,5H2,(H,12,13)
InChIKeyXFIJIFYFIGKQCI-UHFFFAOYSA-N
XLogP2.24
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455511
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid
CID 134974450
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
CID 134086634
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
CID 169476312
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
bis(4-nitrophthalic acid);zirconium
CID 5176883
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971
methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
CID 170498363
2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
CID 168532409
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid?
The IUPAC name of 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid (CID 169456045) is 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid?
The canonical SMILES for 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1C=CCS.
What is the InChIKey of 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid?
The InChIKey is XFIJIFYFIGKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-10(13)9-6-8(11(14)15)4-3-7(9)2-1-5-16/h1-4,6,16H,5H2,(H,12,13).
What are the key properties of 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid?
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid is sourced from PubChem (CID 169456045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).