2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine

C11H5Cl5N2S — CID 118340299

IUPAC2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine
SMILESClc1ncc(-c2ccccc2SC(Cl)(Cl)Cl)c(Cl)n1
InChIInChI=1S/C11H5Cl5N2S/c12-9-7(5-17-10(13)18-9)6-3-1-2-4-8(6)19-11(14,15)16/h1-5H
InChIKeyRUMFXKADZFHCNC-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.87
Rot. Bonds2

About 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine

2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine (PubChem CID 118340299) has the molecular formula C11H5Cl5N2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine
PubChem CID118340299
Molecular FormulaC11H5Cl5N2S
Molecular Weight374.51 g/mol
Exact Mass371.86
IUPAC Name2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine
SMILESClc1ncc(-c2ccccc2SC(Cl)(Cl)Cl)c(Cl)n1
InChIInChI=1S/C11H5Cl5N2S/c12-9-7(5-17-10(13)18-9)6-3-1-2-4-8(6)19-11(14,15)16/h1-5H
InChIKeyRUMFXKADZFHCNC-UHFFFAOYSA-N
XLogP5.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine?
The IUPAC name of 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine (CID 118340299) is 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine?
The canonical SMILES for 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine is Clc1ncc(-c2ccccc2SC(Cl)(Cl)Cl)c(Cl)n1.
What is the InChIKey of 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine?
The InChIKey is RUMFXKADZFHCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl5N2S/c12-9-7(5-17-10(13)18-9)6-3-1-2-4-8(6)19-11(14,15)16/h1-5H.
What are the key properties of 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine?
2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine has a molecular weight of 374.51 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[2-(trichloromethylsulfanyl)phenyl]pyrimidine is sourced from PubChem (CID 118340299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).