S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate

C11H11F3N2O2S — CID 170480732

IUPACS-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C11H11F3N2O2S/c1-7(17)19-5-3-2-4-8-9(11(12,13)14)15-6-16-10(8)18/h2,4,6H,3,5H2,1H3,(H,15,16,18)
InChIKeyCLTBZFKGTPXAJC-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.47
Rot. Bonds4

About S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate

S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate (PubChem CID 170480732) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate
PubChem CID170480732
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC NameS-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C11H11F3N2O2S/c1-7(17)19-5-3-2-4-8-9(11(12,13)14)15-6-16-10(8)18/h2,4,6H,3,5H2,1H3,(H,15,16,18)
InChIKeyCLTBZFKGTPXAJC-UHFFFAOYSA-N
XLogP2.47
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate (CID 170480732) is S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate?
The InChIKey is CLTBZFKGTPXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c1-7(17)19-5-3-2-4-8-9(11(12,13)14)15-6-16-10(8)18/h2,4,6H,3,5H2,1H3,(H,15,16,18).
What are the key properties of S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate?
S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate has a molecular weight of 292.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).