1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol

C12H21NO3S — CID 91031662

IUPAC1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol
SMILESCCCOCCn1c(O)cc(SCCC)c1O
InChIInChI=1S/C12H21NO3S/c1-3-6-16-7-5-13-11(14)9-10(12(13)15)17-8-4-2/h9,14-15H,3-8H2,1-2H3
InChIKeyGAQUYQZYKJEXQP-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.83
Rot. Bonds8

About 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol

1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol (PubChem CID 91031662) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol
PubChem CID91031662
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol
SMILESCCCOCCn1c(O)cc(SCCC)c1O
InChIInChI=1S/C12H21NO3S/c1-3-6-16-7-5-13-11(14)9-10(12(13)15)17-8-4-2/h9,14-15H,3-8H2,1-2H3
InChIKeyGAQUYQZYKJEXQP-UHFFFAOYSA-N
XLogP2.83
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol (CID 91031662) is 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol is CCCOCCn1c(O)cc(SCCC)c1O.
What is the InChIKey of 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol?
The InChIKey is GAQUYQZYKJEXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-6-16-7-5-13-11(14)9-10(12(13)15)17-8-4-2/h9,14-15H,3-8H2,1-2H3.
What are the key properties of 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol?
1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol has a molecular weight of 259.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 91031662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).