benzyl 2-quinolin-2-ylsulfanylacetate

C18H15NO2S — CID 27240915

IUPACbenzyl 2-quinolin-2-ylsulfanylacetate
SMILESO=C(CSc1ccc2ccccc2n1)OCc1ccccc1
InChIInChI=1S/C18H15NO2S/c20-18(21-12-14-6-2-1-3-7-14)13-22-17-11-10-15-8-4-5-9-16(15)19-17/h1-11H,12-13H2
InChIKeyNLMGIOPXKOAMKW-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.07
Rot. Bonds5

About benzyl 2-quinolin-2-ylsulfanylacetate

benzyl 2-quinolin-2-ylsulfanylacetate (PubChem CID 27240915) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is benzyl 2-quinolin-2-ylsulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-quinolin-2-ylsulfanylacetate
PubChem CID27240915
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Namebenzyl 2-quinolin-2-ylsulfanylacetate
SMILESO=C(CSc1ccc2ccccc2n1)OCc1ccccc1
InChIInChI=1S/C18H15NO2S/c20-18(21-12-14-6-2-1-3-7-14)13-22-17-11-10-15-8-4-5-9-16(15)19-17/h1-11H,12-13H2
InChIKeyNLMGIOPXKOAMKW-UHFFFAOYSA-N
XLogP4.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-quinolin-2-ylsulfanylacetamide
CID 2056006
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
3-[benzyl-(2-quinolin-2-ylsulfanylacetyl)amino]propanamide
CID 41165036
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate
CID 23611374
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7755371
benzyl 2-methylsulfanylacetate
CID 89146896
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
CID 7755413
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039

Frequently Asked Questions

What is the IUPAC name of benzyl 2-quinolin-2-ylsulfanylacetate?
The IUPAC name of benzyl 2-quinolin-2-ylsulfanylacetate (CID 27240915) is benzyl 2-quinolin-2-ylsulfanylacetate.
What is the SMILES notation for benzyl 2-quinolin-2-ylsulfanylacetate?
The canonical SMILES for benzyl 2-quinolin-2-ylsulfanylacetate is O=C(CSc1ccc2ccccc2n1)OCc1ccccc1.
What is the InChIKey of benzyl 2-quinolin-2-ylsulfanylacetate?
The InChIKey is NLMGIOPXKOAMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c20-18(21-12-14-6-2-1-3-7-14)13-22-17-11-10-15-8-4-5-9-16(15)19-17/h1-11H,12-13H2.
What are the key properties of benzyl 2-quinolin-2-ylsulfanylacetate?
benzyl 2-quinolin-2-ylsulfanylacetate has a molecular weight of 309.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-quinolin-2-ylsulfanylacetate is sourced from PubChem (CID 27240915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).