2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine

C12H9F3N2S2 — CID 10494574

IUPAC2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Sc2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2S2/c1-18-11-16-9(12(13,14)15)7-10(17-11)19-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyVSTVXLHQOORAOO-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.37
Rot. Bonds3

About 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine

2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 10494574) has the molecular formula C12H9F3N2S2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID10494574
Molecular FormulaC12H9F3N2S2
Molecular Weight302.35 g/mol
Exact Mass302.02
IUPAC Name2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Sc2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2S2/c1-18-11-16-9(12(13,14)15)7-10(17-11)19-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyVSTVXLHQOORAOO-UHFFFAOYSA-N
XLogP4.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine (CID 10494574) is 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine is CSc1nc(Sc2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is VSTVXLHQOORAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S2/c1-18-11-16-9(12(13,14)15)7-10(17-11)19-8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine?
2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 302.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 10494574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).