4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid

C16H25NO4S — CID 155049542

IUPAC4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)SC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C16H25NO4S/c1-3-10(2)22-13-8-14(18)17(15(13)19)9-11-4-6-12(7-5-11)16(20)21/h10-13H,3-9H2,1-2H3,(H,20,21)
InChIKeyRYOOZIBMCIGDCY-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.54
Rot. Bonds6

About 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid

4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 155049542) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID155049542
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)SC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C16H25NO4S/c1-3-10(2)22-13-8-14(18)17(15(13)19)9-11-4-6-12(7-5-11)16(20)21/h10-13H,3-9H2,1-2H3,(H,20,21)
InChIKeyRYOOZIBMCIGDCY-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.54
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 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 155049542) is 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid is CCC(C)SC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RYOOZIBMCIGDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-10(2)22-13-8-14(18)17(15(13)19)9-11-4-6-12(7-5-11)16(20)21/h10-13H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 327.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155049542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).