2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine

C11H5F5N2S — CID 15279027

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1c(F)c(F)c(CSc2ncccn2)c(F)c1F
InChIInChI=1S/C11H5F5N2S/c12-6-5(4-19-11-17-2-1-3-18-11)7(13)9(15)10(16)8(6)14/h1-3H,4H2
InChIKeyHVQKVUFECWIKFD-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.46
Rot. Bonds3

About 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine

2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 15279027) has the molecular formula C11H5F5N2S and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine
PubChem CID15279027
Molecular FormulaC11H5F5N2S
Molecular Weight292.23 g/mol
Exact Mass292.01
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1c(F)c(F)c(CSc2ncccn2)c(F)c1F
InChIInChI=1S/C11H5F5N2S/c12-6-5(4-19-11-17-2-1-3-18-11)7(13)9(15)10(16)8(6)14/h1-3H,4H2
InChIKeyHVQKVUFECWIKFD-UHFFFAOYSA-N
XLogP3.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine (CID 15279027) is 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine is Fc1c(F)c(F)c(CSc2ncccn2)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is HVQKVUFECWIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5N2S/c12-6-5(4-19-11-17-2-1-3-18-11)7(13)9(15)10(16)8(6)14/h1-3H,4H2.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine?
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 292.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 15279027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).