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

C11H11NO2S — CID 169456965

IUPACS-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncccc1C=O
InChIInChI=1S/C11H11NO2S/c1-9(14)15-7-3-5-11-10(8-13)4-2-6-12-11/h2-6,8H,7H2,1H3
InChIKeyAZCCDTGDNHJQIM-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.19
Rot. Bonds4

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

S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate (PubChem CID 169456965) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
PubChem CID169456965
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC NameS-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncccc1C=O
InChIInChI=1S/C11H11NO2S/c1-9(14)15-7-3-5-11-10(8-13)4-2-6-12-11/h2-6,8H,7H2,1H3
InChIKeyAZCCDTGDNHJQIM-UHFFFAOYSA-N
XLogP2.19
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate (CID 169456965) is S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ncccc1C=O.
What is the InChIKey of S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate?
The InChIKey is AZCCDTGDNHJQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-9(14)15-7-3-5-11-10(8-13)4-2-6-12-11/h2-6,8H,7H2,1H3.
What are the key properties of S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate?
S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate has a molecular weight of 221.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).