S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate

C14H14N2OS — CID 169457940

IUPACS-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C14H14N2OS/c1-11(17)18-10-4-6-12-5-2-3-7-13(12)14-8-9-15-16-14/h2-9H,10H2,1H3,(H,15,16)
InChIKeyVGWFFQJWYVZMPV-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.37
Rot. Bonds4

About S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate

S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457940) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457940
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameS-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C14H14N2OS/c1-11(17)18-10-4-6-12-5-2-3-7-13(12)14-8-9-15-16-14/h2-9H,10H2,1H3,(H,15,16)
InChIKeyVGWFFQJWYVZMPV-UHFFFAOYSA-N
XLogP3.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate (CID 169457940) is S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccccc1-c1ccn[nH]1.
What is the InChIKey of S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is VGWFFQJWYVZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-11(17)18-10-4-6-12-5-2-3-7-13(12)14-8-9-15-16-14/h2-9H,10H2,1H3,(H,15,16).
What are the key properties of S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 258.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).