1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid

C13H19NO4S — CID 113427880

IUPAC1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CN2C(=O)CSCC2=O)(C(=O)O)CC1
InChIInChI=1S/C13H19NO4S/c1-9-2-4-13(5-3-9,12(17)18)8-14-10(15)6-19-7-11(14)16/h9H,2-8H2,1H3,(H,17,18)
InChIKeyFODDOIRIXKQJFG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.37
Rot. Bonds3

About 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 113427880) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID113427880
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CN2C(=O)CSCC2=O)(C(=O)O)CC1
InChIInChI=1S/C13H19NO4S/c1-9-2-4-13(5-3-9,12(17)18)8-14-10(15)6-19-7-11(14)16/h9H,2-8H2,1H3,(H,17,18)
InChIKeyFODDOIRIXKQJFG-UHFFFAOYSA-N
XLogP1.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dioxothiomorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 104570524
1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310395
4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]thiomorpholine-3,5-dione
CID 106103089
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
4-[(1-hydroxycyclohexyl)methyl]thiomorpholine-3,5-dione
CID 104570923
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430
4-methyl-1-(2-phenoxyethyl)cyclohexane-1-carboxylic acid
CID 65393665
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450308
1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 65121939
1-(2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291058

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 113427880) is 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CN2C(=O)CSCC2=O)(C(=O)O)CC1.
What is the InChIKey of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is FODDOIRIXKQJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-2-4-13(5-3-9,12(17)18)8-14-10(15)6-19-7-11(14)16/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 113427880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).