S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate

C14H13FN2OS — CID 169458554

IUPACS-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C14H13FN2OS/c1-11(18)19-8-2-3-12-9-16-17(10-12)14-6-4-13(15)5-7-14/h2-7,9-10H,8H2,1H3
InChIKeyJYZVBDGYCBQFNC-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.30
Rot. Bonds4

About S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate

S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate (PubChem CID 169458554) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate
PubChem CID169458554
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC NameS-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C14H13FN2OS/c1-11(18)19-8-2-3-12-9-16-17(10-12)14-6-4-13(15)5-7-14/h2-7,9-10H,8H2,1H3
InChIKeyJYZVBDGYCBQFNC-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.30
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-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate (CID 169458554) is S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate?
The InChIKey is JYZVBDGYCBQFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-11(18)19-8-2-3-12-9-16-17(10-12)14-6-4-13(15)5-7-14/h2-7,9-10H,8H2,1H3.
What are the key properties of S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate?
S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate has a molecular weight of 276.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).