1-(14-sulfanyltetradecyl)pyrrole-2,5-dione

C18H31NO2S — CID 173127689

IUPAC1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCCCCCCCS
InChIInChI=1S/C18H31NO2S/c20-17-13-14-18(21)19(17)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22/h13-14,22H,1-12,15-16H2
InChIKeyJKKUYUPZCLMPGJ-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.52
Rot. Bonds14

About 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione

1-(14-sulfanyltetradecyl)pyrrole-2,5-dione (PubChem CID 173127689) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
PubChem CID173127689
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCCCCCCCS
InChIInChI=1S/C18H31NO2S/c20-17-13-14-18(21)19(17)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22/h13-14,22H,1-12,15-16H2
InChIKeyJKKUYUPZCLMPGJ-UHFFFAOYSA-N
XLogP4.52
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.52
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-(13-sulfanyltridecyl)pyrrole-2,5-dione
CID 173127544
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-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
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-(14-sulfanyltetradecyl)pyrrole-2,5-dione?
The IUPAC name of 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione (CID 173127689) is 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCCCCCCCCCS.
What is the InChIKey of 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione?
The InChIKey is JKKUYUPZCLMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2S/c20-17-13-14-18(21)19(17)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22/h13-14,22H,1-12,15-16H2.
What are the key properties of 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione?
1-(14-sulfanyltetradecyl)pyrrole-2,5-dione has a molecular weight of 325.52 g/mol, XLogP of 4.52, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-sulfanyltetradecyl)pyrrole-2,5-dione is sourced from PubChem (CID 173127689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).