3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione

C13H22N2O2S — CID 66219543

IUPAC3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
SMILESNCCCSC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H22N2O2S/c14-7-4-8-18-11-9-12(16)15(13(11)17)10-5-2-1-3-6-10/h10-11H,1-9,14H2
InChIKeyHUGCKKLCMBWBTE-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.53
Rot. Bonds5

About 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione

3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione (PubChem CID 66219543) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
PubChem CID66219543
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
SMILESNCCCSC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H22N2O2S/c14-7-4-8-18-11-9-12(16)15(13(11)17)10-5-2-1-3-6-10/h10-11H,1-9,14H2
InChIKeyHUGCKKLCMBWBTE-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione (CID 66219543) is 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione is NCCCSC1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione?
The InChIKey is HUGCKKLCMBWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c14-7-4-8-18-11-9-12(16)15(13(11)17)10-5-2-1-3-6-10/h10-11H,1-9,14H2.
What are the key properties of 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione?
3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione has a molecular weight of 270.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione is sourced from PubChem (CID 66219543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).