2-methylsulfanyl-5-(trifluoromethyl)pyrimidine

C6H5F3N2S — CID 4738563

IUPAC2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C6H5F3N2S/c1-12-5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3
InChIKeyRDQBBHLMFHPEIC-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.22
Rot. Bonds1

About 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine

2-methylsulfanyl-5-(trifluoromethyl)pyrimidine (PubChem CID 4738563) has the molecular formula C6H5F3N2S and a molecular weight of 194.18 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
PubChem CID4738563
Molecular FormulaC6H5F3N2S
Molecular Weight194.18 g/mol
Exact Mass194.01
IUPAC Name2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C6H5F3N2S/c1-12-5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3
InChIKeyRDQBBHLMFHPEIC-UHFFFAOYSA-N
XLogP2.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine (CID 4738563) is 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine is CSc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is RDQBBHLMFHPEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2S/c1-12-5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3.
What are the key properties of 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine?
2-methylsulfanyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 194.18 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 4738563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).