ethyl 2-quinolin-2-ylsulfanylacetate

C13H13NO2S — CID 737004

IUPACethyl 2-quinolin-2-ylsulfanylacetate
SMILESCCOC(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)9-17-12-8-7-10-5-3-4-6-11(10)14-12/h3-8H,2,9H2,1H3
InChIKeyAIHOCXBKNMJTLF-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.89
Rot. Bonds4

About ethyl 2-quinolin-2-ylsulfanylacetate

ethyl 2-quinolin-2-ylsulfanylacetate (PubChem CID 737004) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl 2-quinolin-2-ylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-quinolin-2-ylsulfanylacetate
PubChem CID737004
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Nameethyl 2-quinolin-2-ylsulfanylacetate
SMILESCCOC(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)9-17-12-8-7-10-5-3-4-6-11(10)14-12/h3-8H,2,9H2,1H3
InChIKeyAIHOCXBKNMJTLF-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Methylquinolin-2-yl)sulfanyl]acetic acid
CID 753840
2-(Phenylthio)quinoline
CID 89621
Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-
CID 2939635
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
ethyl N-(2-quinolin-2-ylsulfanylacetyl)carbamate
CID 2394340
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
3-(4-Methylquinolin-2-yl)sulfanyloxolan-2-one
CID 4546463
3-((4,8-Dimethylquinolin-2-yl)thio)propanoic acid
CID 744542
Quinolinium, 1-ethyl-2-(ethylthio)-, iodide (1:1)
CID 2827528
(Quinolin-2-ylsulfanyl)-acetic acid
CID 408543
3-Cyclopropyl-2-(2-dimethylaminoethylthio)quinoline hydrogen oxalate
CID 13200217
3-Quinolin-2-ylsulfanylpropanoic acid
CID 661670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-quinolin-2-ylsulfanylacetate?
The IUPAC name of ethyl 2-quinolin-2-ylsulfanylacetate (CID 737004) is ethyl 2-quinolin-2-ylsulfanylacetate.
What is the SMILES notation for ethyl 2-quinolin-2-ylsulfanylacetate?
The canonical SMILES for ethyl 2-quinolin-2-ylsulfanylacetate is CCOC(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of ethyl 2-quinolin-2-ylsulfanylacetate?
The InChIKey is AIHOCXBKNMJTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-16-13(15)9-17-12-8-7-10-5-3-4-6-11(10)14-12/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-quinolin-2-ylsulfanylacetate?
ethyl 2-quinolin-2-ylsulfanylacetate has a molecular weight of 247.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-quinolin-2-ylsulfanylacetate is sourced from PubChem (CID 737004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).