2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid

C14H11BrFNO2S — CID 107540891

IUPAC2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C14H11BrFNO2S/c1-7-5-8(2)17-11(6-7)20-10-4-3-9(14(18)19)12(15)13(10)16/h3-6H,1-2H3,(H,18,19)
InChIKeyBQYXEQAMHIELIR-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.45
Rot. Bonds3

About 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid

2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 107540891) has the molecular formula C14H11BrFNO2S and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
PubChem CID107540891
Molecular FormulaC14H11BrFNO2S
Molecular Weight356.22 g/mol
Exact Mass354.97
IUPAC Name2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C14H11BrFNO2S/c1-7-5-8(2)17-11(6-7)20-10-4-3-9(14(18)19)12(15)13(10)16/h3-6H,1-2H3,(H,18,19)
InChIKeyBQYXEQAMHIELIR-UHFFFAOYSA-N
XLogP4.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpyridine-3-carboxylic acid
CID 102924513
3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102925985
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 107540893
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methanol
CID 102926243
2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
CID 107758007
5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 102924955
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 102926001

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid (CID 107540891) is 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid is Cc1cc(C)nc(Sc2ccc(C(=O)O)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is BQYXEQAMHIELIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2S/c1-7-5-8(2)17-11(6-7)20-10-4-3-9(14(18)19)12(15)13(10)16/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 356.22 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 107540891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).