2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine

C13H9Cl2F3N2S — CID 1340724

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C13H9Cl2F3N2S/c1-7-5-11(13(16,17)18)20-12(19-7)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3
InChIKeySMYVPWGRMKHTJX-UHFFFAOYSA-N
MW353.20 g/mol
LogP5.40
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine

2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 1340724) has the molecular formula C13H9Cl2F3N2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID1340724
Molecular FormulaC13H9Cl2F3N2S
Molecular Weight353.20 g/mol
Exact Mass351.98
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C13H9Cl2F3N2S/c1-7-5-11(13(16,17)18)20-12(19-7)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3
InChIKeySMYVPWGRMKHTJX-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.20
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine (CID 1340724) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(SCc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is SMYVPWGRMKHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2S/c1-7-5-11(13(16,17)18)20-12(19-7)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine?
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 353.20 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1340724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).