O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate

C9H11NO4S — CID 54432178

IUPACO-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate
SMILESCC(=O)CCC(=S)On1c(O)ccc1O
InChIInChI=1S/C9H11NO4S/c1-6(11)2-5-9(15)14-10-7(12)3-4-8(10)13/h3-4,12-13H,2,5H2,1H3
InChIKeyWIFSQRYEIDFWIH-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.02
Rot. Bonds4

About O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate

O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate (PubChem CID 54432178) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate.

Molecular Properties

Compound NameO-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate
PubChem CID54432178
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC NameO-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate
SMILESCC(=O)CCC(=S)On1c(O)ccc1O
InChIInChI=1S/C9H11NO4S/c1-6(11)2-5-9(15)14-10-7(12)3-4-8(10)13/h3-4,12-13H,2,5H2,1H3
InChIKeyWIFSQRYEIDFWIH-UHFFFAOYSA-N
XLogP1.02
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.02
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) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(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
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
CID 54365799
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) pent-4-ynoate
CID 91315007

Frequently Asked Questions

What is the IUPAC name of O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate?
The IUPAC name of O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate (CID 54432178) is O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate.
What is the SMILES notation for O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate?
The canonical SMILES for O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate is CC(=O)CCC(=S)On1c(O)ccc1O.
What is the InChIKey of O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate?
The InChIKey is WIFSQRYEIDFWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(11)2-5-9(15)14-10-7(12)3-4-8(10)13/h3-4,12-13H,2,5H2,1H3.
What are the key properties of O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate?
O-(2,5-dihydroxypyrrol-1-yl) 4-oxopentanethioate has a molecular weight of 229.26 g/mol, XLogP of 1.02, 4 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) 4-oxopentanethioate is sourced from PubChem (CID 54432178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).