ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate

C19H33NO2S — CID 90697969

IUPACethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate
SMILESCC.CC.CCN1CCC(Sc2cccc(CC(=O)OC)c2)C1
InChIInChI=1S/C15H21NO2S.2C2H6/c1-3-16-8-7-14(11-16)19-13-6-4-5-12(9-13)10-15(17)18-2;2*1-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3;2*1-2H3
InChIKeyQIOIMTGPUCHKNV-UHFFFAOYSA-N
MW339.55 g/mol
LogP4.64
Rot. Bonds5

About ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate

ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate (PubChem CID 90697969) has the molecular formula C19H33NO2S and a molecular weight of 339.55 g/mol. Its IUPAC name is ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate
PubChem CID90697969
Molecular FormulaC19H33NO2S
Molecular Weight339.55 g/mol
Exact Mass339.22
IUPAC Nameethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate
SMILESCC.CC.CCN1CCC(Sc2cccc(CC(=O)OC)c2)C1
InChIInChI=1S/C15H21NO2S.2C2H6/c1-3-16-8-7-14(11-16)19-13-6-4-5-12(9-13)10-15(17)18-2;2*1-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3;2*1-2H3
InChIKeyQIOIMTGPUCHKNV-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-cyclopentylsulfanylphenyl)acetate
CID 86049083
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-(3-cyclohexylphenyl)acetate
CID 54492960
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
ethane;1-(1-ethylpiperidin-4-yl)-2-phenylethanone
CID 142846441
CID 172801156
CID 172801156
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone
CID 123779401
(4-ethylmorpholin-2-yl) 2-phenylacetate
CID 142769710
methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68843715

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate?
The IUPAC name of ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate (CID 90697969) is ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate?
The canonical SMILES for ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate is CC.CC.CCN1CCC(Sc2cccc(CC(=O)OC)c2)C1.
What is the InChIKey of ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate?
The InChIKey is QIOIMTGPUCHKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S.2C2H6/c1-3-16-8-7-14(11-16)19-13-6-4-5-12(9-13)10-15(17)18-2;2*1-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate?
ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate has a molecular weight of 339.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[3-(1-ethylpyrrolidin-3-yl)sulfanylphenyl]acetate is sourced from PubChem (CID 90697969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).