4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid

C13H10BrNO2S — CID 115381742

IUPAC4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1ccccn1
InChIInChI=1S/C13H10BrNO2S/c14-9-4-5-11(13(16)17)12(7-9)18-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
InChIKeyRWTVGDRELGDLKT-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.83
Rot. Bonds4

About 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid

4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid (PubChem CID 115381742) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
PubChem CID115381742
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1ccccn1
InChIInChI=1S/C13H10BrNO2S/c14-9-4-5-11(13(16)17)12(7-9)18-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
InChIKeyRWTVGDRELGDLKT-UHFFFAOYSA-N
XLogP3.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
5-bromo-2-(pyridin-2-ylmethoxy)benzoic acid
CID 28981361
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113298374
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
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-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
5-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 62074818
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid (CID 115381742) is 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(Br)cc1SCc1ccccn1.
What is the InChIKey of 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is RWTVGDRELGDLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-9-4-5-11(13(16)17)12(7-9)18-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17).
What are the key properties of 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid?
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 324.20 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 115381742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).