2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial

C11H8ClNOS — CID 87188682

IUPAC2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial
SMILESO=c1cc(CC=S)[nH]c2c(Cl)cccc12
InChIInChI=1S/C11H8ClNOS/c12-9-3-1-2-8-10(14)6-7(4-5-15)13-11(8)9/h1-3,5-6H,4H2,(H,13,14)
InChIKeyINYZZFKKNHFUSB-UHFFFAOYSA-N
MW237.71 g/mol
LogP2.72
Rot. Bonds2

About 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial

2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial (PubChem CID 87188682) has the molecular formula C11H8ClNOS and a molecular weight of 237.71 g/mol. Its IUPAC name is 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial.

Molecular Properties

Compound Name2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial
PubChem CID87188682
Molecular FormulaC11H8ClNOS
Molecular Weight237.71 g/mol
Exact Mass237.00
IUPAC Name2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial
SMILESO=c1cc(CC=S)[nH]c2c(Cl)cccc12
InChIInChI=1S/C11H8ClNOS/c12-9-3-1-2-8-10(14)6-7(4-5-15)13-11(8)9/h1-3,5-6H,4H2,(H,13,14)
InChIKeyINYZZFKKNHFUSB-UHFFFAOYSA-N
XLogP2.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial?
The IUPAC name of 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial (CID 87188682) is 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial.
What is the SMILES notation for 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial?
The canonical SMILES for 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial is O=c1cc(CC=S)[nH]c2c(Cl)cccc12.
What is the InChIKey of 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial?
The InChIKey is INYZZFKKNHFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNOS/c12-9-3-1-2-8-10(14)6-7(4-5-15)13-11(8)9/h1-3,5-6H,4H2,(H,13,14).
What are the key properties of 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial?
2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial has a molecular weight of 237.71 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-4-oxo-1H-quinolin-2-yl)ethanethial is sourced from PubChem (CID 87188682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).