S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate

C10H9F3N2OS — CID 169457545

IUPACS-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H9F3N2OS/c1-7(16)17-4-2-3-8-5-14-9(15-6-8)10(11,12)13/h2-3,5-6H,4H2,1H3
InChIKeyGXQNKQRYJGOAPO-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.79
Rot. Bonds3

About S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate

S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate (PubChem CID 169457545) has the molecular formula C10H9F3N2OS and a molecular weight of 262.26 g/mol. Its IUPAC name is S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate
PubChem CID169457545
Molecular FormulaC10H9F3N2OS
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC NameS-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H9F3N2OS/c1-7(16)17-4-2-3-8-5-14-9(15-6-8)10(11,12)13/h2-3,5-6H,4H2,1H3
InChIKeyGXQNKQRYJGOAPO-UHFFFAOYSA-N
XLogP2.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate (CID 169457545) is S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The InChIKey is GXQNKQRYJGOAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS/c1-7(16)17-4-2-3-8-5-14-9(15-6-8)10(11,12)13/h2-3,5-6H,4H2,1H3.
What are the key properties of S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate has a molecular weight of 262.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).