4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid

C15H9NO2S2 — CID 154963130

IUPAC4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=S)c3ccccc3C2=S)cc1
InChIInChI=1S/C15H9NO2S2/c17-15(18)9-5-7-10(8-6-9)16-13(19)11-3-1-2-4-12(11)14(16)20/h1-8H,(H,17,18)
InChIKeyIQGMUIMBNOGZTN-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.26
Rot. Bonds2

About 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid

4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid (PubChem CID 154963130) has the molecular formula C15H9NO2S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid
PubChem CID154963130
Molecular FormulaC15H9NO2S2
Molecular Weight299.38 g/mol
Exact Mass299.01
IUPAC Name4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=S)c3ccccc3C2=S)cc1
InChIInChI=1S/C15H9NO2S2/c17-15(18)9-5-7-10(8-6-9)16-13(19)11-3-1-2-4-12(11)14(16)20/h1-8H,(H,17,18)
InChIKeyIQGMUIMBNOGZTN-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 69308828
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
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benzoic acid;zirconium
CID 173089080
Lithium benzoate, 99%
CID 57451198
CID 87090637
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benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid?
The IUPAC name of 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid (CID 154963130) is 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=S)c3ccccc3C2=S)cc1.
What is the InChIKey of 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid?
The InChIKey is IQGMUIMBNOGZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2S2/c17-15(18)9-5-7-10(8-6-9)16-13(19)11-3-1-2-4-12(11)14(16)20/h1-8H,(H,17,18).
What are the key properties of 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid?
4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid has a molecular weight of 299.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(sulfanylidene)isoindol-2-yl]benzoic acid is sourced from PubChem (CID 154963130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).