S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate

C16H15NOS — CID 169458451

IUPACS-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C16H15NOS/c1-13(18)19-12-2-3-14-4-6-15(7-5-14)16-8-10-17-11-9-16/h2-11H,12H2,1H3
InChIKeyUJYRSLQQGWQVPZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.04
Rot. Bonds4

About S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate

S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458451) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
PubChem CID169458451
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC NameS-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C16H15NOS/c1-13(18)19-12-2-3-14-4-6-15(7-5-14)16-8-10-17-11-9-16/h2-11H,12H2,1H3
InChIKeyUJYRSLQQGWQVPZ-UHFFFAOYSA-N
XLogP4.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate (CID 169458451) is S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is UJYRSLQQGWQVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-13(18)19-12-2-3-14-4-6-15(7-5-14)16-8-10-17-11-9-16/h2-11H,12H2,1H3.
What are the key properties of S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 269.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).