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

C9H9FN2OS — CID 169456623

IUPACS-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc(F)nc1
InChIInChI=1S/C9H9FN2OS/c1-7(13)14-4-2-3-8-5-11-9(10)12-6-8/h2-3,5-6H,4H2,1H3
InChIKeyKFWBTSUDKNYNJA-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.91
Rot. Bonds3

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

S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate (PubChem CID 169456623) has the molecular formula C9H9FN2OS and a molecular weight of 212.25 g/mol. Its IUPAC name is S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
PubChem CID169456623
Molecular FormulaC9H9FN2OS
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC NameS-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnc(F)nc1
InChIInChI=1S/C9H9FN2OS/c1-7(13)14-4-2-3-8-5-11-9(10)12-6-8/h2-3,5-6H,4H2,1H3
InChIKeyKFWBTSUDKNYNJA-UHFFFAOYSA-N
XLogP1.91
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate
CID 169458554
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
CID 169457605
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457430
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate (CID 169456623) is S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cnc(F)nc1.
What is the InChIKey of S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate?
The InChIKey is KFWBTSUDKNYNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2OS/c1-7(13)14-4-2-3-8-5-11-9(10)12-6-8/h2-3,5-6H,4H2,1H3.
What are the key properties of S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate?
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate has a molecular weight of 212.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).