1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione

C15H18N2O2S2 — CID 130337086

IUPAC1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione
SMILESCC(CC1=CC(=O)N(C(C)C)C1=O)SSc1ccccn1
InChIInChI=1S/C15H18N2O2S2/c1-10(2)17-14(18)9-12(15(17)19)8-11(3)20-21-13-6-4-5-7-16-13/h4-7,9-11H,8H2,1-3H3
InChIKeyNKWHTCCBHXKYGU-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.30
Rot. Bonds6

About 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione

1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione (PubChem CID 130337086) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione
PubChem CID130337086
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione
SMILESCC(CC1=CC(=O)N(C(C)C)C1=O)SSc1ccccn1
InChIInChI=1S/C15H18N2O2S2/c1-10(2)17-14(18)9-12(15(17)19)8-11(3)20-21-13-6-4-5-7-16-13/h4-7,9-11H,8H2,1-3H3
InChIKeyNKWHTCCBHXKYGU-UHFFFAOYSA-N
XLogP3.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione (CID 130337086) is 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione is CC(CC1=CC(=O)N(C(C)C)C1=O)SSc1ccccn1.
What is the InChIKey of 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione?
The InChIKey is NKWHTCCBHXKYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-10(2)17-14(18)9-12(15(17)19)8-11(3)20-21-13-6-4-5-7-16-13/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione?
1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione has a molecular weight of 322.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[2-(pyridin-2-yldisulfanyl)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 130337086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).