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

C10H17NO2S — CID 123367175

IUPAC3-hexylsulfanyl-1H-pyrrole-2,5-diol
SMILESCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C10H17NO2S/c1-2-3-4-5-6-14-8-7-9(12)11-10(8)13/h7,11-13H,2-6H2,1H3
InChIKeyAKNFFQXCOJHDJD-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.10
Rot. Bonds6

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

3-hexylsulfanyl-1H-pyrrole-2,5-diol (PubChem CID 123367175) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-hexylsulfanyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-hexylsulfanyl-1H-pyrrole-2,5-diol
PubChem CID123367175
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name3-hexylsulfanyl-1H-pyrrole-2,5-diol
SMILESCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C10H17NO2S/c1-2-3-4-5-6-14-8-7-9(12)11-10(8)13/h7,11-13H,2-6H2,1H3
InChIKeyAKNFFQXCOJHDJD-UHFFFAOYSA-N
XLogP3.10
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.10
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-hexylsulfanyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-hexylsulfanyl-1H-pyrrole-2,5-diol (CID 123367175) is 3-hexylsulfanyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-hexylsulfanyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-hexylsulfanyl-1H-pyrrole-2,5-diol is CCCCCCSc1cc(O)[nH]c1O.
What is the InChIKey of 3-hexylsulfanyl-1H-pyrrole-2,5-diol?
The InChIKey is AKNFFQXCOJHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-2-3-4-5-6-14-8-7-9(12)11-10(8)13/h7,11-13H,2-6H2,1H3.
What are the key properties of 3-hexylsulfanyl-1H-pyrrole-2,5-diol?
3-hexylsulfanyl-1H-pyrrole-2,5-diol has a molecular weight of 215.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 123367175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).