5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid

C9H11NO4S — CID 54429461

IUPAC5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
SMILESO=C(S)CCC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C9H11NO4S/c11-6(1-4-9(14)15)5-10-7(12)2-3-8(10)13/h2-3,12-13H,1,4-5H2,(H,14,15)
InChIKeyWGLMVOHKILGTCT-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.70
Rot. Bonds5

About 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid

5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid (PubChem CID 54429461) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid.

Molecular Properties

Compound Name5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
PubChem CID54429461
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
SMILESO=C(S)CCC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C9H11NO4S/c11-6(1-4-9(14)15)5-10-7(12)2-3-8(10)13/h2-3,12-13H,1,4-5H2,(H,14,15)
InChIKeyWGLMVOHKILGTCT-UHFFFAOYSA-N
XLogP0.70
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
1-Pentylpyrrole-2,5-diol
CID 54382624
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
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-(2,5-Dihydroxypyrrol-1-yl)-3-methylhexane-2,5-dione
CID 53780640
2-(2,5-Dihydroxypyrrol-1-yl)hexanedial
CID 53782754
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)propanethioate
CID 53785056

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
The IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid (CID 54429461) is 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid.
What is the SMILES notation for 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
The canonical SMILES for 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid is O=C(S)CCC(=O)Cn1c(O)ccc1O.
What is the InChIKey of 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
The InChIKey is WGLMVOHKILGTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-6(1-4-9(14)15)5-10-7(12)2-3-8(10)13/h2-3,12-13H,1,4-5H2,(H,14,15).
What are the key properties of 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid has a molecular weight of 229.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid is sourced from PubChem (CID 54429461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).