3-octylsulfanyl-1H-pyrrole-2,5-diol

C12H21NO2S — CID 54129794

IUPAC3-octylsulfanyl-1H-pyrrole-2,5-diol
SMILESCCCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-8-16-10-9-11(14)13-12(10)15/h9,13-15H,2-8H2,1H3
InChIKeyNTNRSSBYMWJUBN-UHFFFAOYSA-N
MW243.37 g/mol
LogP3.88
Rot. Bonds8

About 3-octylsulfanyl-1H-pyrrole-2,5-diol

3-octylsulfanyl-1H-pyrrole-2,5-diol (PubChem CID 54129794) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-octylsulfanyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-octylsulfanyl-1H-pyrrole-2,5-diol
PubChem CID54129794
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-octylsulfanyl-1H-pyrrole-2,5-diol
SMILESCCCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-8-16-10-9-11(14)13-12(10)15/h9,13-15H,2-8H2,1H3
InChIKeyNTNRSSBYMWJUBN-UHFFFAOYSA-N
XLogP3.88
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-octylsulfanyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-octylsulfanyl-1H-pyrrole-2,5-diol (CID 54129794) is 3-octylsulfanyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-octylsulfanyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-octylsulfanyl-1H-pyrrole-2,5-diol is CCCCCCCCSc1cc(O)[nH]c1O.
What is the InChIKey of 3-octylsulfanyl-1H-pyrrole-2,5-diol?
The InChIKey is NTNRSSBYMWJUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-8-16-10-9-11(14)13-12(10)15/h9,13-15H,2-8H2,1H3.
What are the key properties of 3-octylsulfanyl-1H-pyrrole-2,5-diol?
3-octylsulfanyl-1H-pyrrole-2,5-diol has a molecular weight of 243.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylsulfanyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54129794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).