2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine

C11H8ClFN2S — CID 886095

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1ccc(CSc2ncccn2)c(Cl)c1
InChIInChI=1S/C11H8ClFN2S/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11/h1-6H,7H2
InChIKeyVHYHMZJRCFXCHF-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.56
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 886095) has the molecular formula C11H8ClFN2S and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID886095
Molecular FormulaC11H8ClFN2S
Molecular Weight254.72 g/mol
Exact Mass254.01
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1ccc(CSc2ncccn2)c(Cl)c1
InChIInChI=1S/C11H8ClFN2S/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11/h1-6H,7H2
InChIKeyVHYHMZJRCFXCHF-UHFFFAOYSA-N
XLogP3.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine (CID 886095) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine is Fc1ccc(CSc2ncccn2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is VHYHMZJRCFXCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11/h1-6H,7H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 254.72 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 886095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).