3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid

C13H9Br2NO2S — CID 102765830

IUPAC3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ncccc2Br)c(Br)c1
InChIInChI=1S/C13H9Br2NO2S/c14-10-2-1-5-16-12(10)19-7-9-4-3-8(13(17)18)6-11(9)15/h1-6H,7H2,(H,17,18)
InChIKeyBIYJSBXHDYZQLI-UHFFFAOYSA-N
MW403.10 g/mol
LogP4.60
Rot. Bonds4

About 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid

3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid (PubChem CID 102765830) has the molecular formula C13H9Br2NO2S and a molecular weight of 403.10 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
PubChem CID102765830
Molecular FormulaC13H9Br2NO2S
Molecular Weight403.10 g/mol
Exact Mass400.87
IUPAC Name3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ncccc2Br)c(Br)c1
InChIInChI=1S/C13H9Br2NO2S/c14-10-2-1-5-16-12(10)19-7-9-4-3-8(13(17)18)6-11(9)15/h1-6H,7H2,(H,17,18)
InChIKeyBIYJSBXHDYZQLI-UHFFFAOYSA-N
XLogP4.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973824
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 64765590
3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
CID 102765934

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid (CID 102765830) is 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ncccc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is BIYJSBXHDYZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO2S/c14-10-2-1-5-16-12(10)19-7-9-4-3-8(13(17)18)6-11(9)15/h1-6H,7H2,(H,17,18).
What are the key properties of 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid?
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid has a molecular weight of 403.10 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102765830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).