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

C13H9BrClNO2S — CID 113298374

IUPAC4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1ccc(Cl)nc1
InChIInChI=1S/C13H9BrClNO2S/c14-9-2-3-10(13(17)18)11(5-9)19-7-8-1-4-12(15)16-6-8/h1-6H,7H2,(H,17,18)
InChIKeyYOMBUUGBOAPZPE-UHFFFAOYSA-N
MW358.64 g/mol
LogP4.49
Rot. Bonds4

About 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid

4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid (PubChem CID 113298374) has the molecular formula C13H9BrClNO2S and a molecular weight of 358.64 g/mol. Its IUPAC name is 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
PubChem CID113298374
Molecular FormulaC13H9BrClNO2S
Molecular Weight358.64 g/mol
Exact Mass356.92
IUPAC Name4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1ccc(Cl)nc1
InChIInChI=1S/C13H9BrClNO2S/c14-9-2-3-10(13(17)18)11(5-9)19-7-8-1-4-12(15)16-6-8/h1-6H,7H2,(H,17,18)
InChIKeyYOMBUUGBOAPZPE-UHFFFAOYSA-N
XLogP4.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 54.49
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-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
CID 113298431
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid (CID 113298374) is 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1SCc1ccc(Cl)nc1.
What is the InChIKey of 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
The InChIKey is YOMBUUGBOAPZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2S/c14-9-2-3-10(13(17)18)11(5-9)19-7-8-1-4-12(15)16-6-8/h1-6H,7H2,(H,17,18).
What are the key properties of 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid?
4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid has a molecular weight of 358.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113298374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).