1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione

C14H18N2O4S — CID 71571537

IUPAC1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione
SMILESO=C1C=C(S)C(=O)N1CCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h9,21H,1-8H2
InChIKeyBPCQOUMKOXNKHP-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.88
Rot. Bonds7

About 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione

1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione (PubChem CID 71571537) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione
PubChem CID71571537
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione
SMILESO=C1C=C(S)C(=O)N1CCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h9,21H,1-8H2
InChIKeyBPCQOUMKOXNKHP-UHFFFAOYSA-N
XLogP0.88
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione?
The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione (CID 71571537) is 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione is O=C1C=C(S)C(=O)N1CCCCCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione?
The InChIKey is BPCQOUMKOXNKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h9,21H,1-8H2.
What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione?
1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione has a molecular weight of 310.38 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 71571537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).