2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate

C13H9BrNO2S- — CID 4249713

IUPAC2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
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)/p-1
InChIKeyGQTAALPMHBKVEJ-UHFFFAOYSA-M
MW323.19 g/mol
LogP2.50
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate

2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 4249713) has the molecular formula C13H9BrNO2S- and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID4249713
Molecular FormulaC13H9BrNO2S-
Molecular Weight323.19 g/mol
Exact Mass321.95
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
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)/p-1
InChIKeyGQTAALPMHBKVEJ-UHFFFAOYSA-M
XLogP2.50
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
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-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 72703544
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-(3-bromophenyl)acetate
CID 3608673
2-[(3-bromophenyl)methylsulfanyl]-N-quinolin-8-ylacetamide
CID 1381063
3-[(3-bromophenyl)methylsulfanyl]pyridazine
CID 122134389
2-(3-bromophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105079137
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
CID 8003334
2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4249570

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate (CID 4249713) is 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate is O=C([O-])c1cccnc1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is GQTAALPMHBKVEJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate?
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 4249713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).