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

C13H9Cl2NO2S — CID 113371599

IUPAC2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(SCc2cccnc2Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-11-4-3-9(6-10(11)13(17)18)19-7-8-2-1-5-16-12(8)15/h1-6H,7H2,(H,17,18)
InChIKeyGKNFIUHSVNRISX-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.38
Rot. Bonds4

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

2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid (PubChem CID 113371599) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
PubChem CID113371599
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cc(SCc2cccnc2Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-11-4-3-9(6-10(11)13(17)18)19-7-8-2-1-5-16-12(8)15/h1-6H,7H2,(H,17,18)
InChIKeyGKNFIUHSVNRISX-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

2-[(4-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 725043
2-{[(2-Chlorophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 757412
4-[(Pyridin-2-ylthio)methyl]benzoic acid
CID 685236
2-[(3-Chlorobenzyl)sulfanyl]pyridine-3-carboxylic acid
CID 4136404
O1-(2-chlorobenzoyl)-2-(2-pyridylsulfonyl)ethanehydroximamide
CID 9584182
4-(2-Pyridinylthio)benzoic acid
CID 4252880
2-(Pyridin-2-ylsulfanylmethyl)benzoic acid
CID 1505919
3-[(3-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361734
3-[(2-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361735
3-[(4-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361736
5-[(3-Chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 12457895
2-[2-(4-Chlorophenyl)-2-oxoethylthio]pyridine-3-carboxylic acid
CID 746135

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid (CID 113371599) is 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid is O=C(O)c1cc(SCc2cccnc2Cl)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The InChIKey is GKNFIUHSVNRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-11-4-3-9(6-10(11)13(17)18)19-7-8-2-1-5-16-12(8)15/h1-6H,7H2,(H,17,18).
What are the key properties of 2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
2-chloro-5-[(2-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-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).