1-(10-octylsulfanyldecyl)pyrrole-2,5-diol

C22H41NO2S — CID 54050623

IUPAC1-(10-octylsulfanyldecyl)pyrrole-2,5-diol
SMILESCCCCCCCCSCCCCCCCCCCn1c(O)ccc1O
InChIInChI=1S/C22H41NO2S/c1-2-3-4-5-11-14-19-26-20-15-12-9-7-6-8-10-13-18-23-21(24)16-17-22(23)25/h16-17,24-25H,2-15,18-20H2,1H3
InChIKeyLSPWEVYPYPLWDP-UHFFFAOYSA-N
MW383.64 g/mol
LogP7.11
Rot. Bonds18

About 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol

1-(10-octylsulfanyldecyl)pyrrole-2,5-diol (PubChem CID 54050623) has the molecular formula C22H41NO2S and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(10-octylsulfanyldecyl)pyrrole-2,5-diol
PubChem CID54050623
Molecular FormulaC22H41NO2S
Molecular Weight383.64 g/mol
Exact Mass383.29
IUPAC Name1-(10-octylsulfanyldecyl)pyrrole-2,5-diol
SMILESCCCCCCCCSCCCCCCCCCCn1c(O)ccc1O
InChIInChI=1S/C22H41NO2S/c1-2-3-4-5-11-14-19-26-20-15-12-9-7-6-8-10-13-18-23-21(24)16-17-22(23)25/h16-17,24-25H,2-15,18-20H2,1H3
InChIKeyLSPWEVYPYPLWDP-UHFFFAOYSA-N
XLogP7.11
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.64
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol?
The IUPAC name of 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol (CID 54050623) is 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol is CCCCCCCCSCCCCCCCCCCn1c(O)ccc1O.
What is the InChIKey of 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol?
The InChIKey is LSPWEVYPYPLWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2S/c1-2-3-4-5-11-14-19-26-20-15-12-9-7-6-8-10-13-18-23-21(24)16-17-22(23)25/h16-17,24-25H,2-15,18-20H2,1H3.
What are the key properties of 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol?
1-(10-octylsulfanyldecyl)pyrrole-2,5-diol has a molecular weight of 383.64 g/mol, XLogP of 7.11, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-octylsulfanyldecyl)pyrrole-2,5-diol is sourced from PubChem (CID 54050623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).