4-benzylsulfanyl-2-chloro-5-fluoropyrimidine

C11H8ClFN2S — CID 79075704

IUPAC4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1SCc1ccccc1
InChIInChI=1S/C11H8ClFN2S/c12-11-14-6-9(13)10(15-11)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyPGHDOCYPXJFOQT-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.56
Rot. Bonds3

About 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine

4-benzylsulfanyl-2-chloro-5-fluoropyrimidine (PubChem CID 79075704) has the molecular formula C11H8ClFN2S and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
PubChem CID79075704
Molecular FormulaC11H8ClFN2S
Molecular Weight254.72 g/mol
Exact Mass254.01
IUPAC Name4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1SCc1ccccc1
InChIInChI=1S/C11H8ClFN2S/c12-11-14-6-9(13)10(15-11)16-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyPGHDOCYPXJFOQT-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 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine (CID 79075704) is 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine is Fc1cnc(Cl)nc1SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine?
The InChIKey is PGHDOCYPXJFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S/c12-11-14-6-9(13)10(15-11)16-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine?
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine 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 4-benzylsulfanyl-2-chloro-5-fluoropyrimidine is sourced from PubChem (CID 79075704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).