2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate

C16H19NO2S — CID 86884791

IUPAC2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate
SMILESCCSCCOC(=O)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H19NO2S/c1-2-20-12-11-19-16(18)13-14-5-7-15(8-6-14)17-9-3-4-10-17/h3-10H,2,11-13H2,1H3
InChIKeyCQJCBESHBUXFKL-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.32
Rot. Bonds7

About 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate

2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate (PubChem CID 86884791) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate
PubChem CID86884791
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate
SMILESCCSCCOC(=O)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H19NO2S/c1-2-20-12-11-19-16(18)13-14-5-7-15(8-6-14)17-9-3-4-10-17/h3-10H,2,11-13H2,1H3
InChIKeyCQJCBESHBUXFKL-UHFFFAOYSA-N
XLogP3.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 154093293
2-(4-pyrrol-1-ylphenyl)acetamide
CID 47168980
N-methyl-2-(4-pyrrol-1-ylphenyl)acetamide
CID 47172440
2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 86964599
[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate
CID 86960890
ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 170884995
ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 91576121
propyl 2-(4-butylphenyl)acetate
CID 112724824
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86883971
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate?
The IUPAC name of 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate (CID 86884791) is 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate.
What is the SMILES notation for 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate?
The canonical SMILES for 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate is CCSCCOC(=O)Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate?
The InChIKey is CQJCBESHBUXFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-2-20-12-11-19-16(18)13-14-5-7-15(8-6-14)17-9-3-4-10-17/h3-10H,2,11-13H2,1H3.
What are the key properties of 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate?
2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate has a molecular weight of 289.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 2-(4-pyrrol-1-ylphenyl)acetate is sourced from PubChem (CID 86884791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).