S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate

C10H9F3N2O2S — CID 169457824

IUPACS-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H9F3N2O2S/c1-6(16)18-4-2-3-7-8(10(11,12)13)14-5-15-9(7)17/h2-3,5H,4H2,1H3,(H,14,15,17)
InChIKeyLAXJMMFBMKBTKH-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.08
Rot. Bonds3

About S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate

S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate (PubChem CID 169457824) has the molecular formula C10H9F3N2O2S and a molecular weight of 278.26 g/mol. Its IUPAC name is S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate
PubChem CID169457824
Molecular FormulaC10H9F3N2O2S
Molecular Weight278.26 g/mol
Exact Mass278.03
IUPAC NameS-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H9F3N2O2S/c1-6(16)18-4-2-3-7-8(10(11,12)13)14-5-15-9(7)17/h2-3,5H,4H2,1H3,(H,14,15,17)
InChIKeyLAXJMMFBMKBTKH-UHFFFAOYSA-N
XLogP2.08
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate (CID 169457824) is S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The InChIKey is LAXJMMFBMKBTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2S/c1-6(16)18-4-2-3-7-8(10(11,12)13)14-5-15-9(7)17/h2-3,5H,4H2,1H3,(H,14,15,17).
What are the key properties of S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate?
S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate has a molecular weight of 278.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).