3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid

C19H16N2O2S4 — CID 134500569

IUPAC3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid
SMILESO=C(O)c1cc(CSSc2ccccn2)cc(CSSc2ccccn2)c1
InChIInChI=1S/C19H16N2O2S4/c22-19(23)16-10-14(12-24-26-17-5-1-3-7-20-17)9-15(11-16)13-25-27-18-6-2-4-8-21-18/h1-11H,12-13H2,(H,22,23)
InChIKeyJEILFNRHWDUHSR-UHFFFAOYSA-N
MW432.62 g/mol
LogP6.06
Rot. Bonds9

About 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid

3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid (PubChem CID 134500569) has the molecular formula C19H16N2O2S4 and a molecular weight of 432.62 g/mol. Its IUPAC name is 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid
PubChem CID134500569
Molecular FormulaC19H16N2O2S4
Molecular Weight432.62 g/mol
Exact Mass432.01
IUPAC Name3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid
SMILESO=C(O)c1cc(CSSc2ccccn2)cc(CSSc2ccccn2)c1
InChIInChI=1S/C19H16N2O2S4/c22-19(23)16-10-14(12-24-26-17-5-1-3-7-20-17)9-15(11-16)13-25-27-18-6-2-4-8-21-18/h1-11H,12-13H2,(H,22,23)
InChIKeyJEILFNRHWDUHSR-UHFFFAOYSA-N
XLogP6.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid?
The IUPAC name of 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid (CID 134500569) is 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid.
What is the SMILES notation for 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid?
The canonical SMILES for 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid is O=C(O)c1cc(CSSc2ccccn2)cc(CSSc2ccccn2)c1.
What is the InChIKey of 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid?
The InChIKey is JEILFNRHWDUHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S4/c22-19(23)16-10-14(12-24-26-17-5-1-3-7-20-17)9-15(11-16)13-25-27-18-6-2-4-8-21-18/h1-11H,12-13H2,(H,22,23).
What are the key properties of 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid?
3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid has a molecular weight of 432.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(pyridin-2-yldisulfanyl)methyl]benzoic acid is sourced from PubChem (CID 134500569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).