methyl 2-(2-methylquinolin-4-yl)sulfanylacetate

C13H13NO2S — CID 2801418

IUPACmethyl 2-(2-methylquinolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(C)nc2ccccc12
InChIInChI=1S/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3
InChIKeyQNJWFNICGDNCCT-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-(2-methylquinolin-4-yl)sulfanylacetate

methyl 2-(2-methylquinolin-4-yl)sulfanylacetate (PubChem CID 2801418) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 2-(2-methylquinolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-methylquinolin-4-yl)sulfanylacetate
PubChem CID2801418
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl 2-(2-methylquinolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(C)nc2ccccc12
InChIInChI=1S/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3
InChIKeyQNJWFNICGDNCCT-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylquinolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-methylquinolin-4-yl)sulfanylacetate (CID 2801418) is methyl 2-(2-methylquinolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-methylquinolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-methylquinolin-4-yl)sulfanylacetate is COC(=O)CSc1cc(C)nc2ccccc12.
What is the InChIKey of methyl 2-(2-methylquinolin-4-yl)sulfanylacetate?
The InChIKey is QNJWFNICGDNCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-(2-methylquinolin-4-yl)sulfanylacetate?
methyl 2-(2-methylquinolin-4-yl)sulfanylacetate has a molecular weight of 247.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylquinolin-4-yl)sulfanylacetate is sourced from PubChem (CID 2801418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).