1-benzylsulfanylpyrrole-2,5-diol

C11H11NO2S — CID 54176954

IUPAC1-benzylsulfanylpyrrole-2,5-diol
SMILESOc1ccc(O)n1SCc1ccccc1
InChIInChI=1S/C11H11NO2S/c13-10-6-7-11(14)12(10)15-8-9-4-2-1-3-5-9/h1-7,13-14H,8H2
InChIKeyOZBGKVAIICRORH-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.60
Rot. Bonds3

About 1-benzylsulfanylpyrrole-2,5-diol

1-benzylsulfanylpyrrole-2,5-diol (PubChem CID 54176954) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-benzylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-benzylsulfanylpyrrole-2,5-diol
PubChem CID54176954
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1-benzylsulfanylpyrrole-2,5-diol
SMILESOc1ccc(O)n1SCc1ccccc1
InChIInChI=1S/C11H11NO2S/c13-10-6-7-11(14)12(10)15-8-9-4-2-1-3-5-9/h1-7,13-14H,8H2
InChIKeyOZBGKVAIICRORH-UHFFFAOYSA-N
XLogP2.60
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzylsulfanylpyrrole-2,5-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-benzylsulfanylpyrrole-2,5-diol (CID 54176954) is 1-benzylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-benzylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-benzylsulfanylpyrrole-2,5-diol is Oc1ccc(O)n1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylpyrrole-2,5-diol?
The InChIKey is OZBGKVAIICRORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-10-6-7-11(14)12(10)15-8-9-4-2-1-3-5-9/h1-7,13-14H,8H2.
What are the key properties of 1-benzylsulfanylpyrrole-2,5-diol?
1-benzylsulfanylpyrrole-2,5-diol has a molecular weight of 221.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 54176954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).