2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine

C12H10BrClN2OS — CID 2199876

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine
SMILESClc1ccc(OCCSc2ncccn2)c(Br)c1
InChIInChI=1S/C12H10BrClN2OS/c13-10-8-9(14)2-3-11(10)17-6-7-18-12-15-4-1-5-16-12/h1-5,8H,6-7H2
InChIKeyMSVBXLUEPIYGMR-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.06
Rot. Bonds5

About 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine

2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine (PubChem CID 2199876) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine
PubChem CID2199876
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine
SMILESClc1ccc(OCCSc2ncccn2)c(Br)c1
InChIInChI=1S/C12H10BrClN2OS/c13-10-8-9(14)2-3-11(10)17-6-7-18-12-15-4-1-5-16-12/h1-5,8H,6-7H2
InChIKeyMSVBXLUEPIYGMR-UHFFFAOYSA-N
XLogP4.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine (CID 2199876) is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine is Clc1ccc(OCCSc2ncccn2)c(Br)c1.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is MSVBXLUEPIYGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c13-10-8-9(14)2-3-11(10)17-6-7-18-12-15-4-1-5-16-12/h1-5,8H,6-7H2.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine?
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 345.65 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2199876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).