(acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate

C8H9NO6S2 — CID 54488044

IUPAC(acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate
SMILESCC(=O)OSSOC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO6S2/c1-5(10)14-16-17-15-8(13)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyXTTGKSWZMYJSBN-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.22
Rot. Bonds5

About (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate

(acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate (PubChem CID 54488044) has the molecular formula C8H9NO6S2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate.

Molecular Properties

Compound Name(acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate
PubChem CID54488044
Molecular FormulaC8H9NO6S2
Molecular Weight279.30 g/mol
Exact Mass278.99
IUPAC Name(acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate
SMILESCC(=O)OSSOC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C8H9NO6S2/c1-5(10)14-16-17-15-8(13)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyXTTGKSWZMYJSBN-UHFFFAOYSA-N
XLogP1.22
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
1-Ethylpyrrole-2,5-diol
CID 54068298
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
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

Frequently Asked Questions

What is the IUPAC name of (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate?
The IUPAC name of (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate (CID 54488044) is (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate.
What is the SMILES notation for (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate?
The canonical SMILES for (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate is CC(=O)OSSOC(=O)Cn1c(O)ccc1O.
What is the InChIKey of (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate?
The InChIKey is XTTGKSWZMYJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S2/c1-5(10)14-16-17-15-8(13)4-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3.
What are the key properties of (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate?
(acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate has a molecular weight of 279.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate is sourced from PubChem (CID 54488044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).