O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate

C8H9NO4S — CID 54365799

IUPACO-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
SMILESCC(=O)CC(=S)On1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-5(10)4-8(14)13-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyUPRKGLOXIIPYPB-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.63
Rot. Bonds3

About O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate

O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate (PubChem CID 54365799) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate.

Molecular Properties

Compound NameO-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
PubChem CID54365799
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC NameO-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
SMILESCC(=O)CC(=S)On1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-5(10)4-8(14)13-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyUPRKGLOXIIPYPB-UHFFFAOYSA-N
XLogP0.63
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.63
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

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215

Frequently Asked Questions

What is the IUPAC name of O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate?
The IUPAC name of O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate (CID 54365799) is O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate.
What is the SMILES notation for O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate?
The canonical SMILES for O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate is CC(=O)CC(=S)On1c(O)ccc1O.
What is the InChIKey of O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate?
The InChIKey is UPRKGLOXIIPYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-5(10)4-8(14)13-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3.
What are the key properties of O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate?
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate has a molecular weight of 215.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate is sourced from PubChem (CID 54365799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).