1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione

C14H21NO3S — CID 18711322

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C14H21NO3S/c1-9(16)11-5-3-10(4-6-11)8-15-13(17)7-12(19-2)14(15)18/h10-12H,3-8H2,1-2H3
InChIKeyQOIQCUHTVPZQQF-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.87
Rot. Bonds4

About 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 18711322) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID18711322
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C14H21NO3S/c1-9(16)11-5-3-10(4-6-11)8-15-13(17)7-12(19-2)14(15)18/h10-12H,3-8H2,1-2H3
InChIKeyQOIQCUHTVPZQQF-UHFFFAOYSA-N
XLogP1.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
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 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 18711322) is 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione is CSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is QOIQCUHTVPZQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(16)11-5-3-10(4-6-11)8-15-13(17)7-12(19-2)14(15)18/h10-12H,3-8H2,1-2H3.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione?
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 283.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 18711322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).