2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid

C13H9Cl2NO2S — CID 113371628

IUPAC2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)nc2)ccc1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-11-3-2-9(5-10(11)13(17)18)19-7-8-1-4-12(15)16-6-8/h1-6H,7H2,(H,17,18)
InChIKeyAKJUIPOXYTVYPC-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.38
Rot. Bonds4

About 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid

2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid (PubChem CID 113371628) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
PubChem CID113371628
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)nc2)ccc1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-11-3-2-9(5-10(11)13(17)18)19-7-8-1-4-12(15)16-6-8/h1-6H,7H2,(H,17,18)
InChIKeyAKJUIPOXYTVYPC-UHFFFAOYSA-N
XLogP4.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086
4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113298374
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
CID 113371607
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 60716308

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid (CID 113371628) is 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid is O=C(O)c1cc(SCc2ccc(Cl)nc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The InChIKey is AKJUIPOXYTVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-11-3-2-9(5-10(11)13(17)18)19-7-8-1-4-12(15)16-6-8/h1-6H,7H2,(H,17,18).
What are the key properties of 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid has a molecular weight of 314.19 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).