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

C16H25NO3S — CID 134491687

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(=O)C1CCC(CN2C(=O)CC(SC(C)C)C2=O)CC1
InChIInChI=1S/C16H25NO3S/c1-10(2)21-14-8-15(19)17(16(14)20)9-12-4-6-13(7-5-12)11(3)18/h10,12-14H,4-9H2,1-3H3
InChIKeyCOYSIMHFOWJKJS-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.65
Rot. Bonds5

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

1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 134491687) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID134491687
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(=O)C1CCC(CN2C(=O)CC(SC(C)C)C2=O)CC1
InChIInChI=1S/C16H25NO3S/c1-10(2)21-14-8-15(19)17(16(14)20)9-12-4-6-13(7-5-12)11(3)18/h10,12-14H,4-9H2,1-3H3
InChIKeyCOYSIMHFOWJKJS-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
CID 154687931
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
CID 159894172
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 160815612
1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 154954072

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 134491687) is 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CC(=O)C1CCC(CN2C(=O)CC(SC(C)C)C2=O)CC1.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is COYSIMHFOWJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-10(2)21-14-8-15(19)17(16(14)20)9-12-4-6-13(7-5-12)11(3)18/h10,12-14H,4-9H2,1-3H3.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 311.45 g/mol, XLogP of 2.65, 5 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-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 134491687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).