2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid

C8H9NO4S — CID 57105134

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
SMILESCC(=O)C(C(=O)S)n1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-4(10)7(8(13)14)9-5(11)2-3-6(9)12/h2-3,7,11-12H,1H3,(H,13,14)
InChIKeyKAGAEIAFIPPCDQ-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.49
Rot. Bonds3

About 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid

2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid (PubChem CID 57105134) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
PubChem CID57105134
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
SMILESCC(=O)C(C(=O)S)n1c(O)ccc1O
InChIInChI=1S/C8H9NO4S/c1-4(10)7(8(13)14)9-5(11)2-3-6(9)12/h2-3,7,11-12H,1H3,(H,13,14)
InChIKeyKAGAEIAFIPPCDQ-UHFFFAOYSA-N
XLogP0.49
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
(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
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
1-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
1-(3-Sulfanylpropyl)pyrrole-2,5-diol
CID 53695225
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042
1-(2,5-Dihydroxypyrrol-1-yl)-3-methylhexane-2,5-dione
CID 53780640

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid (CID 57105134) is 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid is CC(=O)C(C(=O)S)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid?
The InChIKey is KAGAEIAFIPPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-4(10)7(8(13)14)9-5(11)2-3-6(9)12/h2-3,7,11-12H,1H3,(H,13,14).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid?
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid has a molecular weight of 215.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid is sourced from PubChem (CID 57105134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).