1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione

C17H31NO2S — CID 21260100

IUPAC1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione
SMILESCCCCC(CCC)SCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C17H31NO2S/c1-3-5-10-15(9-4-2)21-14-8-6-7-13-18-16(19)11-12-17(18)20/h15H,3-14H2,1-2H3
InChIKeyWOAXPLYXBPVHGB-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.40
Rot. Bonds12

About 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione

1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione (PubChem CID 21260100) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione
PubChem CID21260100
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione
SMILESCCCCC(CCC)SCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C17H31NO2S/c1-3-5-10-15(9-4-2)21-14-8-6-7-13-18-16(19)11-12-17(18)20/h15H,3-14H2,1-2H3
InChIKeyWOAXPLYXBPVHGB-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.40
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-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione (CID 21260100) is 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione is CCCCC(CCC)SCCCCCN1C(=O)CCC1=O.
What is the InChIKey of 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione?
The InChIKey is WOAXPLYXBPVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-3-5-10-15(9-4-2)21-14-8-6-7-13-18-16(19)11-12-17(18)20/h15H,3-14H2,1-2H3.
What are the key properties of 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione?
1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione has a molecular weight of 313.51 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-octan-4-ylsulfanylpentyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 21260100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).