S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate

C12H12FNO2S — CID 170480192

IUPACS-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc(F)c(C=O)c1
InChIInChI=1S/C12H12FNO2S/c1-9(16)17-5-3-2-4-10-6-11(8-15)12(13)14-7-10/h2,4,6-8H,3,5H2,1H3
InChIKeyBCFLWWGEUARZPX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.72
Rot. Bonds5

About S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate

S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate (PubChem CID 170480192) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate
PubChem CID170480192
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC NameS-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc(F)c(C=O)c1
InChIInChI=1S/C12H12FNO2S/c1-9(16)17-5-3-2-4-10-6-11(8-15)12(13)14-7-10/h2,4,6-8H,3,5H2,1H3
InChIKeyBCFLWWGEUARZPX-UHFFFAOYSA-N
XLogP2.72
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate (CID 170480192) is S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnc(F)c(C=O)c1.
What is the InChIKey of S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate?
The InChIKey is BCFLWWGEUARZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-9(16)17-5-3-2-4-10-6-11(8-15)12(13)14-7-10/h2,4,6-8H,3,5H2,1H3.
What are the key properties of S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate?
S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate has a molecular weight of 253.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-fluoro-5-formyl-3-pyridinyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).