3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione

C15H27NO5S — CID 176946230

IUPAC3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione
SMILESCCOS(CCCN1C(=O)C(C)=C(C)C1=O)(OCC)OCC
InChIInChI=1S/C15H27NO5S/c1-6-19-22(20-7-2,21-8-3)11-9-10-16-14(17)12(4)13(5)15(16)18/h6-11H2,1-5H3
InChIKeyILPJJMMGZNVDLC-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.74
Rot. Bonds10

About 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione

3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione (PubChem CID 176946230) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione
PubChem CID176946230
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione
SMILESCCOS(CCCN1C(=O)C(C)=C(C)C1=O)(OCC)OCC
InChIInChI=1S/C15H27NO5S/c1-6-19-22(20-7-2,21-8-3)11-9-10-16-14(17)12(4)13(5)15(16)18/h6-11H2,1-5H3
InChIKeyILPJJMMGZNVDLC-UHFFFAOYSA-N
XLogP2.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione (CID 176946230) is 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione is CCOS(CCCN1C(=O)C(C)=C(C)C1=O)(OCC)OCC.
What is the InChIKey of 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione?
The InChIKey is ILPJJMMGZNVDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-6-19-22(20-7-2,21-8-3)11-9-10-16-14(17)12(4)13(5)15(16)18/h6-11H2,1-5H3.
What are the key properties of 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione has a molecular weight of 333.45 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[3-(triethoxy-λ4-sulfanyl)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 176946230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).