3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione

C15H26N2O2S — CID 66230570

IUPAC3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
SMILESCCC(N)CSC1CC(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C15H26N2O2S/c1-2-11(16)10-20-13-9-14(18)17(15(13)19)12-7-5-3-4-6-8-12/h11-13H,2-10,16H2,1H3
InChIKeyLMBSENHDJXXKFQ-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.31
Rot. Bonds5

About 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione

3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione (PubChem CID 66230570) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
PubChem CID66230570
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
SMILESCCC(N)CSC1CC(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C15H26N2O2S/c1-2-11(16)10-20-13-9-14(18)17(15(13)19)12-7-5-3-4-6-8-12/h11-13H,2-10,16H2,1H3
InChIKeyLMBSENHDJXXKFQ-UHFFFAOYSA-N
XLogP2.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione (CID 66230570) is 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione is CCC(N)CSC1CC(=O)N(C2CCCCCC2)C1=O.
What is the InChIKey of 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione?
The InChIKey is LMBSENHDJXXKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-2-11(16)10-20-13-9-14(18)17(15(13)19)12-7-5-3-4-6-8-12/h11-13H,2-10,16H2,1H3.
What are the key properties of 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione?
3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione has a molecular weight of 298.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione is sourced from PubChem (CID 66230570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).