(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate

C10H15NO5S — CID 57059925

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate
SMILESCCOC(C)C(S)C(=O)On1c(O)ccc1O
InChIInChI=1S/C10H15NO5S/c1-3-15-6(2)9(17)10(14)16-11-7(12)4-5-8(11)13/h4-6,9,12-13,17H,3H2,1-2H3
InChIKeyYCROFPFYSUWFBK-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.58
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate

(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate (PubChem CID 57059925) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate
PubChem CID57059925
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate
SMILESCCOC(C)C(S)C(=O)On1c(O)ccc1O
InChIInChI=1S/C10H15NO5S/c1-3-15-6(2)9(17)10(14)16-11-7(12)4-5-8(11)13/h4-6,9,12-13,17H,3H2,1-2H3
InChIKeyYCROFPFYSUWFBK-UHFFFAOYSA-N
XLogP0.58
TPSA80.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-methoxy-2-methylbutanoate
CID 91162639
bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate
CID 123479617
(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
CID 91213174
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
1-(1-ethoxyethyl)pyrrole-2,5-diol
CID 54150198
(2,5-dihydroxypyrrol-1-yl) (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90813928
bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
CID 91473077
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
CID 54010967
(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
CID 90710397
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912
(2,5-dihydroxypyrrol-1-yl) phosphanylformate
CID 123415594
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate (CID 57059925) is (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate is CCOC(C)C(S)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate?
The InChIKey is YCROFPFYSUWFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-3-15-6(2)9(17)10(14)16-11-7(12)4-5-8(11)13/h4-6,9,12-13,17H,3H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate has a molecular weight of 261.30 g/mol, XLogP of 0.58, 5 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) 3-ethoxy-2-sulfanylbutanoate is sourced from PubChem (CID 57059925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).