2-propylsulfanyl-4-(trifluoromethyl)pyrimidine

C8H9F3N2S — CID 70810114

IUPAC2-propylsulfanyl-4-(trifluoromethyl)pyrimidine
SMILESCCCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2S/c1-2-5-14-7-12-4-3-6(13-7)8(9,10)11/h3-4H,2,5H2,1H3
InChIKeyJFCVNXSCPBACCQ-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.00
Rot. Bonds3

About 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine

2-propylsulfanyl-4-(trifluoromethyl)pyrimidine (PubChem CID 70810114) has the molecular formula C8H9F3N2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-propylsulfanyl-4-(trifluoromethyl)pyrimidine
PubChem CID70810114
Molecular FormulaC8H9F3N2S
Molecular Weight222.23 g/mol
Exact Mass222.04
IUPAC Name2-propylsulfanyl-4-(trifluoromethyl)pyrimidine
SMILESCCCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2S/c1-2-5-14-7-12-4-3-6(13-7)8(9,10)11/h3-4H,2,5H2,1H3
InChIKeyJFCVNXSCPBACCQ-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
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-propylsulfanyl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine (CID 70810114) is 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine is CCCSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine?
The InChIKey is JFCVNXSCPBACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-2-5-14-7-12-4-3-6(13-7)8(9,10)11/h3-4H,2,5H2,1H3.
What are the key properties of 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine?
2-propylsulfanyl-4-(trifluoromethyl)pyrimidine has a molecular weight of 222.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 70810114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).