2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate

C15H14BrNO3S — CID 2458552

IUPAC2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3S/c1-21-14-13(3-2-8-17-14)15(18)20-10-9-19-12-6-4-11(16)5-7-12/h2-8H,9-10H2,1H3
InChIKeySOKWFACNNNXLGD-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.80
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate

2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2458552) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2458552
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3S/c1-21-14-13(3-2-8-17-14)15(18)20-10-9-19-12-6-4-11(16)5-7-12/h2-8H,9-10H2,1H3
InChIKeySOKWFACNNNXLGD-UHFFFAOYSA-N
XLogP3.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate (CID 2458552) is 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is SOKWFACNNNXLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-21-14-13(3-2-8-17-14)15(18)20-10-9-19-12-6-4-11(16)5-7-12/h2-8H,9-10H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate?
2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 368.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2458552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).