(2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate

C8H9NO5S — CID 54099864

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)On1c(O)ccc1O
InChIInChI=1S/C8H9NO5S/c1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyMZUHLXWJZJGRAL-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.13
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate

(2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate (PubChem CID 54099864) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
PubChem CID54099864
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)On1c(O)ccc1O
InChIInChI=1S/C8H9NO5S/c1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyMZUHLXWJZJGRAL-UHFFFAOYSA-N
XLogP0.13
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.13
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
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(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) 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) 2-acetylsulfanylacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate (CID 54099864) is (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate is CC(=O)SCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate?
The InChIKey is MZUHLXWJZJGRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate?
(2,5-dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate has a molecular weight of 231.23 g/mol, XLogP of 0.13, 3 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) 2-acetylsulfanylacetate is sourced from PubChem (CID 54099864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).