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

C8H13NO2S — CID 54190557

IUPAC3-butylsulfanyl-1H-pyrrole-2,5-diol
SMILESCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C8H13NO2S/c1-2-3-4-12-6-5-7(10)9-8(6)11/h5,9-11H,2-4H2,1H3
InChIKeyPIFCLDSPISDEKM-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.32
Rot. Bonds4

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

3-butylsulfanyl-1H-pyrrole-2,5-diol (PubChem CID 54190557) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-butylsulfanyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-butylsulfanyl-1H-pyrrole-2,5-diol
PubChem CID54190557
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-butylsulfanyl-1H-pyrrole-2,5-diol
SMILESCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C8H13NO2S/c1-2-3-4-12-6-5-7(10)9-8(6)11/h5,9-11H,2-4H2,1H3
InChIKeyPIFCLDSPISDEKM-UHFFFAOYSA-N
XLogP2.32
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.32
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-butylsulfanyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-butylsulfanyl-1H-pyrrole-2,5-diol (CID 54190557) is 3-butylsulfanyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-butylsulfanyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-butylsulfanyl-1H-pyrrole-2,5-diol is CCCCSc1cc(O)[nH]c1O.
What is the InChIKey of 3-butylsulfanyl-1H-pyrrole-2,5-diol?
The InChIKey is PIFCLDSPISDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-4-12-6-5-7(10)9-8(6)11/h5,9-11H,2-4H2,1H3.
What are the key properties of 3-butylsulfanyl-1H-pyrrole-2,5-diol?
3-butylsulfanyl-1H-pyrrole-2,5-diol has a molecular weight of 187.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).