2-ethylsulfanyl-1-quinolin-8-ylethanone

C13H13NOS — CID 81220485

IUPAC2-ethylsulfanyl-1-quinolin-8-ylethanone
SMILESCCSCC(=O)c1cccc2cccnc12
InChIInChI=1S/C13H13NOS/c1-2-16-9-12(15)11-7-3-5-10-6-4-8-14-13(10)11/h3-8H,2,9H2,1H3
InChIKeyXHVHIXXMBDDCLM-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.17
Rot. Bonds4

About 2-ethylsulfanyl-1-quinolin-8-ylethanone

2-ethylsulfanyl-1-quinolin-8-ylethanone (PubChem CID 81220485) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-quinolin-8-ylethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-quinolin-8-ylethanone
PubChem CID81220485
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-ethylsulfanyl-1-quinolin-8-ylethanone
SMILESCCSCC(=O)c1cccc2cccnc12
InChIInChI=1S/C13H13NOS/c1-2-16-9-12(15)11-7-3-5-10-6-4-8-14-13(10)11/h3-8H,2,9H2,1H3
InChIKeyXHVHIXXMBDDCLM-UHFFFAOYSA-N
XLogP3.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-quinolin-8-ylethanone
CID 10999362
(2-ethylphenyl)-quinolin-8-ylmethanone
CID 115790630
3,5-dimethyl-1-quinolin-8-ylhexan-1-one
CID 114201644
palladium;quinoline-8-carboxylic acid
CID 174945118
2-(3-aminophenyl)-1-quinolin-8-ylethanone
CID 116577224
2-(4-iodophenyl)-1-quinolin-8-ylethanone
CID 105103153
2-(2,3-dichlorophenyl)-1-quinolin-8-ylethanone
CID 107311695
(4-ethylcyclohexyl)-quinolin-8-ylmethanone
CID 81221024
2-(2-chloro-3-fluorophenyl)-1-quinolin-8-ylethanone
CID 105127133
2-(2,5-dichlorophenyl)-1-quinolin-8-ylethanone
CID 105102618
pyrimidin-2-yl(quinolin-8-yl)methanone
CID 81220703
2-[ethyl(quinoline-8-carbonyl)amino]-2-methylpropanoic acid
CID 62818606

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-quinolin-8-ylethanone?
The IUPAC name of 2-ethylsulfanyl-1-quinolin-8-ylethanone (CID 81220485) is 2-ethylsulfanyl-1-quinolin-8-ylethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-quinolin-8-ylethanone?
The canonical SMILES for 2-ethylsulfanyl-1-quinolin-8-ylethanone is CCSCC(=O)c1cccc2cccnc12.
What is the InChIKey of 2-ethylsulfanyl-1-quinolin-8-ylethanone?
The InChIKey is XHVHIXXMBDDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-2-16-9-12(15)11-7-3-5-10-6-4-8-14-13(10)11/h3-8H,2,9H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-quinolin-8-ylethanone?
2-ethylsulfanyl-1-quinolin-8-ylethanone has a molecular weight of 231.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-quinolin-8-ylethanone is sourced from PubChem (CID 81220485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).