S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate

C11H13NOS — CID 169456668

IUPACS-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cncc(C)c1
InChIInChI=1S/C11H13NOS/c1-9-6-11(8-12-7-9)4-3-5-14-10(2)13/h3-4,6-8H,5H2,1-2H3
InChIKeyJLMJJOPPJKTAJV-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.68
Rot. Bonds3

About S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate

S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate (PubChem CID 169456668) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
PubChem CID169456668
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC NameS-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cncc(C)c1
InChIInChI=1S/C11H13NOS/c1-9-6-11(8-12-7-9)4-3-5-14-10(2)13/h3-4,6-8H,5H2,1-2H3
InChIKeyJLMJJOPPJKTAJV-UHFFFAOYSA-N
XLogP2.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.68
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-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate (CID 169456668) is S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cncc(C)c1.
What is the InChIKey of S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate?
The InChIKey is JLMJJOPPJKTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-6-11(8-12-7-9)4-3-5-14-10(2)13/h3-4,6-8H,5H2,1-2H3.
What are the key properties of S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate?
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate has a molecular weight of 207.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).