2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H10BrNO2S — CID 4249714

IUPAC2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1cccc(Br)c1
InChIInChI=1S/C13H10BrNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)
InChIKeyGQTAALPMHBKVEJ-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.83
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4249714) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID4249714
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1cccc(Br)c1
InChIInChI=1S/C13H10BrNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)
InChIKeyGQTAALPMHBKVEJ-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-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
CID 4249713
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
CID 3683864
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 140515699
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-[(3-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615108

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 4249714) is 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is GQTAALPMHBKVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic 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 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4249714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).