(2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate

C9H11NO5S — CID 54307670

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c1-6(11)16-5-4-9(14)15-10-7(12)2-3-8(10)13/h2-3,12-13H,4-5H2,1H3
InChIKeySIQYTKPASZLJRR-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.52
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate

(2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate (PubChem CID 54307670) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
PubChem CID54307670
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c1-6(11)16-5-4-9(14)15-10-7(12)2-3-8(10)13/h2-3,12-13H,4-5H2,1H3
InChIKeySIQYTKPASZLJRR-UHFFFAOYSA-N
XLogP0.52
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(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
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
(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-bromoacetate
CID 54138195
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate (CID 54307670) is (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate is CC(=O)SCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate?
The InChIKey is SIQYTKPASZLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-6(11)16-5-4-9(14)15-10-7(12)2-3-8(10)13/h2-3,12-13H,4-5H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate has a molecular weight of 245.26 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate is sourced from PubChem (CID 54307670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).