2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid

C8H11F3N2O3S2 — CID 172751474

IUPAC2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid
SMILESCCSc1nccc(C(F)(F)F)n1.CS(=O)(=O)O
InChIInChI=1S/C7H7F3N2S.CH4O3S/c1-2-13-6-11-4-3-5(12-6)7(8,9)10;1-5(2,3)4/h3-4H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyKKXYQWGSJRXFCF-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.11
Rot. Bonds2

About 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid

2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid (PubChem CID 172751474) has the molecular formula C8H11F3N2O3S2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid
PubChem CID172751474
Molecular FormulaC8H11F3N2O3S2
Molecular Weight304.32 g/mol
Exact Mass304.02
IUPAC Name2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid
SMILESCCSc1nccc(C(F)(F)F)n1.CS(=O)(=O)O
InChIInChI=1S/C7H7F3N2S.CH4O3S/c1-2-13-6-11-4-3-5(12-6)7(8,9)10;1-5(2,3)4/h3-4H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyKKXYQWGSJRXFCF-UHFFFAOYSA-N
XLogP2.11
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid?
The IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid (CID 172751474) is 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid.
What is the SMILES notation for 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid?
The canonical SMILES for 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid is CCSc1nccc(C(F)(F)F)n1.CS(=O)(=O)O.
What is the InChIKey of 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid?
The InChIKey is KKXYQWGSJRXFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2S.CH4O3S/c1-2-13-6-11-4-3-5(12-6)7(8,9)10;1-5(2,3)4/h3-4H,2H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid?
2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid has a molecular weight of 304.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid is sourced from PubChem (CID 172751474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).