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

C12H8BrNO2S — CID 61373158

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2ncccc2Br)cc1
InChIInChI=1S/C12H8BrNO2S/c13-10-2-1-7-14-11(10)17-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,15,16)
InChIKeyURKOUGLMDUCIPY-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.69
Rot. Bonds3

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

4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 61373158) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID61373158
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2ncccc2Br)cc1
InChIInChI=1S/C12H8BrNO2S/c13-10-2-1-7-14-11(10)17-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,15,16)
InChIKeyURKOUGLMDUCIPY-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid
CID 81218218
3-[(3-bromo-2-pyridinyl)sulfanyl]phenol
CID 104591047
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
4-pyridin-3-ylsulfanylbenzoic acid
CID 67179275
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
3-(4-bromophenyl)sulfanylpyrazine-2-carboxylic acid
CID 62701775
3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid
CID 80515836
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 43453329

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid (CID 61373158) is 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccc(Sc2ncccc2Br)cc1.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is URKOUGLMDUCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-10-2-1-7-14-11(10)17-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,15,16).
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid?
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 310.17 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 61373158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).