4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine

C8H6ClF5N2OS — CID 80544548

IUPAC4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H6ClF5N2OS/c1-18-6-15-4(9)2-5(16-6)17-3-7(10,11)8(12,13)14/h2H,3H2,1H3
InChIKeyWRLJVUKTQFFPSP-UHFFFAOYSA-N
MW308.66 g/mol
LogP3.43
Rot. Bonds4

About 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine

4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine (PubChem CID 80544548) has the molecular formula C8H6ClF5N2OS and a molecular weight of 308.66 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
PubChem CID80544548
Molecular FormulaC8H6ClF5N2OS
Molecular Weight308.66 g/mol
Exact Mass307.98
IUPAC Name4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H6ClF5N2OS/c1-18-6-15-4(9)2-5(16-6)17-3-7(10,11)8(12,13)14/h2H,3H2,1H3
InChIKeyWRLJVUKTQFFPSP-UHFFFAOYSA-N
XLogP3.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.66
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine (CID 80544548) is 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine is CSc1nc(Cl)cc(OCC(F)(F)C(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
The InChIKey is WRLJVUKTQFFPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF5N2OS/c1-18-6-15-4(9)2-5(16-6)17-3-7(10,11)8(12,13)14/h2H,3H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine?
4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine has a molecular weight of 308.66 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidine is sourced from PubChem (CID 80544548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).