4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine

C8H8ClF3N2OS — CID 80544504

IUPAC4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
SMILESCSc1nc(Cl)cc(OC(C)C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2OS/c1-4(8(10,11)12)15-6-3-5(9)13-7(14-6)16-2/h3-4H,1-2H3
InChIKeyKUSLHUHVQZKRJT-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine

4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine (PubChem CID 80544504) has the molecular formula C8H8ClF3N2OS and a molecular weight of 272.68 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
PubChem CID80544504
Molecular FormulaC8H8ClF3N2OS
Molecular Weight272.68 g/mol
Exact Mass272.00
IUPAC Name4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
SMILESCSc1nc(Cl)cc(OC(C)C(F)(F)F)n1
InChIInChI=1S/C8H8ClF3N2OS/c1-4(8(10,11)12)15-6-3-5(9)13-7(14-6)16-2/h3-4H,1-2H3
InChIKeyKUSLHUHVQZKRJT-UHFFFAOYSA-N
XLogP3.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine (CID 80544504) is 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine is CSc1nc(Cl)cc(OC(C)C(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
The InChIKey is KUSLHUHVQZKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2OS/c1-4(8(10,11)12)15-6-3-5(9)13-7(14-6)16-2/h3-4H,1-2H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine?
4-chloro-2-methylsulfanyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine has a molecular weight of 272.68 g/mol, XLogP of 3.18, 3 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-(1,1,1-trifluoropropan-2-yloxy)pyrimidine is sourced from PubChem (CID 80544504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).