[2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate

C8H9NO4S — CID 54077955

IUPAC[2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate
SMILESCC(=O)OC(=S)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-5(10)13-8(14)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyMLAQWZVOBGXKMY-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.79
Rot. Bonds2

About [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate

[2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate (PubChem CID 54077955) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate.

Molecular Properties

Compound Name[2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate
PubChem CID54077955
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name[2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate
SMILESCC(=O)OC(=S)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-5(10)13-8(14)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyMLAQWZVOBGXKMY-UHFFFAOYSA-N
XLogP0.79
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
1-Ethylpyrrole-2,5-diol
CID 54068298
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
1-Pentylpyrrole-2,5-diol
CID 54382624
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695
3-(2,5-Dihydroxypyrrol-1-yl)propyl-ethyl-dimethylazanium
CID 53638599
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
1-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate?
The IUPAC name of [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate (CID 54077955) is [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate.
What is the SMILES notation for [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate?
The canonical SMILES for [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate is CC(=O)OC(=S)Cn1c(O)ccc1O.
What is the InChIKey of [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate?
The InChIKey is MLAQWZVOBGXKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5(10)13-8(14)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3.
What are the key properties of [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate?
[2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate has a molecular weight of 215.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dihydroxypyrrol-1-yl)ethanethioyl] acetate is sourced from PubChem (CID 54077955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).