S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate

C15H15NO2S — CID 170480883

IUPACS-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc2c(=O)cc[nH]c2c1
InChIInChI=1S/C15H15NO2S/c1-11(17)19-9-3-2-4-12-5-6-13-14(10-12)16-8-7-15(13)18/h2,4-8,10H,3,9H2,1H3,(H,16,18)
InChIKeyKOCWFCUAIMZYFT-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.21
Rot. Bonds4

About S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate

S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate (PubChem CID 170480883) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate
PubChem CID170480883
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC NameS-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc2c(=O)cc[nH]c2c1
InChIInChI=1S/C15H15NO2S/c1-11(17)19-9-3-2-4-12-5-6-13-14(10-12)16-8-7-15(13)18/h2,4-8,10H,3,9H2,1H3,(H,16,18)
InChIKeyKOCWFCUAIMZYFT-UHFFFAOYSA-N
XLogP3.21
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate (CID 170480883) is S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc2c(=O)cc[nH]c2c1.
What is the InChIKey of S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate?
The InChIKey is KOCWFCUAIMZYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11(17)19-9-3-2-4-12-5-6-13-14(10-12)16-8-7-15(13)18/h2,4-8,10H,3,9H2,1H3,(H,16,18).
What are the key properties of S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate?
S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate has a molecular weight of 273.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-oxo-1H-quinolin-7-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).