2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid

C11H15NO4S — CID 104570460

IUPAC2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1N1C(=O)CSCC1=O
InChIInChI=1S/C11H15NO4S/c13-9-5-17-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h7-8H,1-6H2,(H,15,16)
InChIKeyHYNIDCBBGVXKJH-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.73
Rot. Bonds2

About 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid

2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 104570460) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid
PubChem CID104570460
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1N1C(=O)CSCC1=O
InChIInChI=1S/C11H15NO4S/c13-9-5-17-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h7-8H,1-6H2,(H,15,16)
InChIKeyHYNIDCBBGVXKJH-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.73
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 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid (CID 104570460) is 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1N1C(=O)CSCC1=O.
What is the InChIKey of 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is HYNIDCBBGVXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c13-9-5-17-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h7-8H,1-6H2,(H,15,16).
What are the key properties of 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid?
2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxothiomorpholin-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104570460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).