1-(1-phenylethylsulfanyl)pyrrole-2,5-diol

C12H13NO2S — CID 54209465

IUPAC1-(1-phenylethylsulfanyl)pyrrole-2,5-diol
SMILESCC(Sn1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-9(10-5-3-2-4-6-10)16-13-11(14)7-8-12(13)15/h2-9,14-15H,1H3
InChIKeyPUXJZJQJZDFVSU-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.16
Rot. Bonds3

About 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol

1-(1-phenylethylsulfanyl)pyrrole-2,5-diol (PubChem CID 54209465) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1-phenylethylsulfanyl)pyrrole-2,5-diol
PubChem CID54209465
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-(1-phenylethylsulfanyl)pyrrole-2,5-diol
SMILESCC(Sn1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-9(10-5-3-2-4-6-10)16-13-11(14)7-8-12(13)15/h2-9,14-15H,1H3
InChIKeyPUXJZJQJZDFVSU-UHFFFAOYSA-N
XLogP3.16
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol?
The IUPAC name of 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol (CID 54209465) is 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol is CC(Sn1c(O)ccc1O)c1ccccc1.
What is the InChIKey of 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol?
The InChIKey is PUXJZJQJZDFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(10-5-3-2-4-6-10)16-13-11(14)7-8-12(13)15/h2-9,14-15H,1H3.
What are the key properties of 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol?
1-(1-phenylethylsulfanyl)pyrrole-2,5-diol has a molecular weight of 235.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethylsulfanyl)pyrrole-2,5-diol is sourced from PubChem (CID 54209465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).