1-(13-sulfanyltridecyl)pyrrole-2,5-dione

C17H29NO2S — CID 173127544

IUPAC1-(13-sulfanyltridecyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCCCCCCS
InChIInChI=1S/C17H29NO2S/c19-16-12-13-17(20)18(16)14-10-8-6-4-2-1-3-5-7-9-11-15-21/h12-13,21H,1-11,14-15H2
InChIKeyJCMLNGKIKQGRCH-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.13
Rot. Bonds13

About 1-(13-sulfanyltridecyl)pyrrole-2,5-dione

1-(13-sulfanyltridecyl)pyrrole-2,5-dione (PubChem CID 173127544) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(13-sulfanyltridecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(13-sulfanyltridecyl)pyrrole-2,5-dione
PubChem CID173127544
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-(13-sulfanyltridecyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCCCCCCS
InChIInChI=1S/C17H29NO2S/c19-16-12-13-17(20)18(16)14-10-8-6-4-2-1-3-5-7-9-11-15-21/h12-13,21H,1-11,14-15H2
InChIKeyJCMLNGKIKQGRCH-UHFFFAOYSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
CID 173127689
1-(5-iodopentyl)pyrrole-2,5-dione
CID 89213790
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
1-hexadecylpyrrole-2,5-dione
CID 4526314
1-(5-aminopentyl)pyrrole-2,5-dione;dihydrochloride
CID 172909654
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
1-(6-nitrosohexyl)pyrrole-2,5-dione
CID 154992284
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
1-(6-oxohexyl)pyrrole-2,5-dione;zinc
CID 175747190
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401

Frequently Asked Questions

What is the IUPAC name of 1-(13-sulfanyltridecyl)pyrrole-2,5-dione?
The IUPAC name of 1-(13-sulfanyltridecyl)pyrrole-2,5-dione (CID 173127544) is 1-(13-sulfanyltridecyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(13-sulfanyltridecyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(13-sulfanyltridecyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCCCCCCCCS.
What is the InChIKey of 1-(13-sulfanyltridecyl)pyrrole-2,5-dione?
The InChIKey is JCMLNGKIKQGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c19-16-12-13-17(20)18(16)14-10-8-6-4-2-1-3-5-7-9-11-15-21/h12-13,21H,1-11,14-15H2.
What are the key properties of 1-(13-sulfanyltridecyl)pyrrole-2,5-dione?
1-(13-sulfanyltridecyl)pyrrole-2,5-dione has a molecular weight of 311.49 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-sulfanyltridecyl)pyrrole-2,5-dione is sourced from PubChem (CID 173127544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).