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

C10H15NO5S — CID 54041665

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate
SMILESCCOCCSCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H15NO5S/c1-2-15-5-6-17-7-10(14)16-11-8(12)3-4-9(11)13/h3-4,12-13H,2,5-7H2,1H3
InChIKeyLMTWGBSMIUXTMH-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.62
Rot. Bonds7

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

(2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate (PubChem CID 54041665) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate
PubChem CID54041665
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate
SMILESCCOCCSCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H15NO5S/c1-2-15-5-6-17-7-10(14)16-11-8(12)3-4-9(11)13/h3-4,12-13H,2,5-7H2,1H3
InChIKeyLMTWGBSMIUXTMH-UHFFFAOYSA-N
XLogP0.62
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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) 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-methylprop-2-enoate
CID 54196822
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
CID 54365799
Acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
CID 57240830

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate (CID 54041665) is (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate is CCOCCSCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate?
The InChIKey is LMTWGBSMIUXTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-2-15-5-6-17-7-10(14)16-11-8(12)3-4-9(11)13/h3-4,12-13H,2,5-7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(2-ethoxyethylsulfanyl)acetate has a molecular weight of 261.30 g/mol, XLogP of 0.62, 7 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-(2-ethoxyethylsulfanyl)acetate is sourced from PubChem (CID 54041665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).