2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine

C18H15BrN2OS — CID 15895870

IUPAC2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine
SMILESBrc1cccc(Sc2ncccc2OCCc2cccnc2)c1
InChIInChI=1S/C18H15BrN2OS/c19-15-5-1-6-16(12-15)23-18-17(7-3-10-21-18)22-11-8-14-4-2-9-20-13-14/h1-7,9-10,12-13H,8,11H2
InChIKeyTUPBYTMWKFTRHV-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.01
Rot. Bonds6

About 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine

2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine (PubChem CID 15895870) has the molecular formula C18H15BrN2OS and a molecular weight of 387.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine
PubChem CID15895870
Molecular FormulaC18H15BrN2OS
Molecular Weight387.30 g/mol
Exact Mass386.01
IUPAC Name2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine
SMILESBrc1cccc(Sc2ncccc2OCCc2cccnc2)c1
InChIInChI=1S/C18H15BrN2OS/c19-15-5-1-6-16(12-15)23-18-17(7-3-10-21-18)22-11-8-14-4-2-9-20-13-14/h1-7,9-10,12-13H,8,11H2
InChIKeyTUPBYTMWKFTRHV-UHFFFAOYSA-N
XLogP5.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine (CID 15895870) is 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine is Brc1cccc(Sc2ncccc2OCCc2cccnc2)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine?
The InChIKey is TUPBYTMWKFTRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2OS/c19-15-5-1-6-16(12-15)23-18-17(7-3-10-21-18)22-11-8-14-4-2-9-20-13-14/h1-7,9-10,12-13H,8,11H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine?
2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine has a molecular weight of 387.30 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine is sourced from PubChem (CID 15895870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).