[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate

C11H8N2O2S — CID 91217878

IUPAC[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
SMILESN#CSc1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C11H8N2O2S/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h1-6,14-15H
InChIKeyNIOLMHHMNSOWCK-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.46
Rot. Bonds2

About [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate

[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate (PubChem CID 91217878) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
PubChem CID91217878
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
SMILESN#CSc1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C11H8N2O2S/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h1-6,14-15H
InChIKeyNIOLMHHMNSOWCK-UHFFFAOYSA-N
XLogP2.46
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate?
The IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate (CID 91217878) is [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate.
What is the SMILES notation for [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate?
The canonical SMILES for [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate is N#CSc1ccc(-n2c(O)ccc2O)cc1.
What is the InChIKey of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate?
The InChIKey is NIOLMHHMNSOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h1-6,14-15H.
What are the key properties of [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate?
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate has a molecular weight of 232.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate is sourced from PubChem (CID 91217878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).