2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine

C8H9F3N2S — CID 167040766

IUPAC2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCC(C)Sc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2S/c1-5(2)14-7-12-3-6(4-13-7)8(9,10)11/h3-5H,1-2H3
InChIKeyMMKHKHJXFWHPDT-UHFFFAOYSA-N
MW222.24 g/mol
LogP3.00
Rot. Bonds2

About 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine

2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine (PubChem CID 167040766) has the molecular formula C8H9F3N2S and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine
PubChem CID167040766
Molecular FormulaC8H9F3N2S
Molecular Weight222.24 g/mol
Exact Mass222.04
IUPAC Name2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCC(C)Sc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2S/c1-5(2)14-7-12-3-6(4-13-7)8(9,10)11/h3-5H,1-2H3
InChIKeyMMKHKHJXFWHPDT-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine (CID 167040766) is 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine is CC(C)Sc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is MMKHKHJXFWHPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-5(2)14-7-12-3-6(4-13-7)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine?
2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 222.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 167040766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).