2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine

C20H19BrN2OS — CID 12051152

IUPAC2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine
SMILESBrc1cccc(Sc2ncccc2OCCCCc2cccnc2)c1
InChIInChI=1S/C20H19BrN2OS/c21-17-8-3-9-18(14-17)25-20-19(10-5-12-23-20)24-13-2-1-6-16-7-4-11-22-15-16/h3-5,7-12,14-15H,1-2,6,13H2
InChIKeyKYLGDDJMULRWOB-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.79
Rot. Bonds8

About 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine

2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine (PubChem CID 12051152) has the molecular formula C20H19BrN2OS and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine
PubChem CID12051152
Molecular FormulaC20H19BrN2OS
Molecular Weight415.36 g/mol
Exact Mass414.04
IUPAC Name2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine
SMILESBrc1cccc(Sc2ncccc2OCCCCc2cccnc2)c1
InChIInChI=1S/C20H19BrN2OS/c21-17-8-3-9-18(14-17)25-20-19(10-5-12-23-20)24-13-2-1-6-16-7-4-11-22-15-16/h3-5,7-12,14-15H,1-2,6,13H2
InChIKeyKYLGDDJMULRWOB-UHFFFAOYSA-N
XLogP5.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine
CID 15895870
2-bromo-3-(3-pyridin-3-ylpropoxy)pyridine
CID 23506266
3-[2-[4-bromo-2-(chloromethyl)phenoxy]ethyl]pyridine
CID 55167870
2-chloro-3-(2-pyridin-3-ylethoxy)pyridine
CID 65102137
3-[3-(2-pyridin-3-ylethoxy)-2-pyridinyl]phenol
CID 171833507
3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
CID 642852
1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 102946417
2-bromo-3-[2-(3-bromophenoxy)ethoxy]pyridine
CID 62047656
2-[6-(3-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]ethanamine
CID 80651307
CID 58450299
CID 58450299
N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 63264975
4-(3-bromophenoxy)-1-pyridin-3-ylbutan-2-one
CID 55086755

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine (CID 12051152) is 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine is Brc1cccc(Sc2ncccc2OCCCCc2cccnc2)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine?
The InChIKey is KYLGDDJMULRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2OS/c21-17-8-3-9-18(14-17)25-20-19(10-5-12-23-20)24-13-2-1-6-16-7-4-11-22-15-16/h3-5,7-12,14-15H,1-2,6,13H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine?
2-(3-bromophenyl)sulfanyl-3-(4-pyridin-3-ylbutoxy)pyridine has a molecular weight of 415.36 g/mol, XLogP of 5.79, 8 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-(4-pyridin-3-ylbutoxy)pyridine is sourced from PubChem (CID 12051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).