1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione

C13H21NO2S — CID 21260196

IUPAC1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCSC1CCCCC1
InChIInChI=1S/C13H21NO2S/c15-12-7-8-13(16)14(12)9-4-10-17-11-5-2-1-3-6-11/h11H,1-10H2
InChIKeyCICZEQXUVQMOBG-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.59
Rot. Bonds5

About 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione

1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione (PubChem CID 21260196) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione
PubChem CID21260196
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCSC1CCCCC1
InChIInChI=1S/C13H21NO2S/c15-12-7-8-13(16)14(12)9-4-10-17-11-5-2-1-3-6-11/h11H,1-10H2
InChIKeyCICZEQXUVQMOBG-UHFFFAOYSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.59
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-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione (CID 21260196) is 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCSC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione?
The InChIKey is CICZEQXUVQMOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c15-12-7-8-13(16)14(12)9-4-10-17-11-5-2-1-3-6-11/h11H,1-10H2.
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione?
1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione has a molecular weight of 255.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 21260196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).