1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione

C15H27NO2S — CID 154948740

IUPAC1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)CCCCN1C(=O)CC(SCC(C)C)C1=O
InChIInChI=1S/C15H27NO2S/c1-11(2)7-5-6-8-16-14(17)9-13(15(16)18)19-10-12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyFIMDQWPCLOTOJF-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.33
Rot. Bonds8

About 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione

1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 154948740) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
PubChem CID154948740
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)CCCCN1C(=O)CC(SCC(C)C)C1=O
InChIInChI=1S/C15H27NO2S/c1-11(2)7-5-6-8-16-14(17)9-13(15(16)18)19-10-12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyFIMDQWPCLOTOJF-UHFFFAOYSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione (CID 154948740) is 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione is CC(C)CCCCN1C(=O)CC(SCC(C)C)C1=O.
What is the InChIKey of 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is FIMDQWPCLOTOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-11(2)7-5-6-8-16-14(17)9-13(15(16)18)19-10-12(3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione?
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 285.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 154948740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).