(2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate

C11H15NO5S — CID 54005244

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate
SMILESO=C(On1c(O)ccc1O)C(S)C1CCCCO1
InChIInChI=1S/C11H15NO5S/c13-8-4-5-9(14)12(8)17-11(15)10(18)7-3-1-2-6-16-7/h4-5,7,10,13-14,18H,1-3,6H2
InChIKeyKOJYFIBCVOYKRK-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.72
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate

(2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate (PubChem CID 54005244) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate
PubChem CID54005244
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate
SMILESO=C(On1c(O)ccc1O)C(S)C1CCCCO1
InChIInChI=1S/C11H15NO5S/c13-8-4-5-9(14)12(8)17-11(15)10(18)7-3-1-2-6-16-7/h4-5,7,10,13-14,18H,1-3,6H2
InChIKeyKOJYFIBCVOYKRK-UHFFFAOYSA-N
XLogP0.72
TPSA80.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) 6-oxohexanoate
CID 53801807
(2,5-Dihydroxypyrrol-1-yl) heptanoate
CID 53945979
(2,5-Dihydroxypyrrol-1-yl) octanoate
CID 53995831
6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexanedioate
CID 54101652
14-(2,5-Dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 54131569
(2,5-Dihydroxypyrrol-1-yl) decanoate
CID 54239220
1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54428491
8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54549593
(2,5-dihydroxypyrrol-1-yl) 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoate
CID 56622380

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate (CID 54005244) is (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate is O=C(On1c(O)ccc1O)C(S)C1CCCCO1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate?
The InChIKey is KOJYFIBCVOYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c13-8-4-5-9(14)12(8)17-11(15)10(18)7-3-1-2-6-16-7/h4-5,7,10,13-14,18H,1-3,6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate?
(2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate has a molecular weight of 273.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(oxan-2-yl)-2-sulfanylacetate is sourced from PubChem (CID 54005244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).