5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid

C13H13NO4S — CID 113427862

IUPAC5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
SMILESCc1cc(N2C(=O)CSCC2=O)cc(C(=O)O)c1C
InChIInChI=1S/C13H13NO4S/c1-7-3-9(4-10(8(7)2)13(17)18)14-11(15)5-19-6-12(14)16/h3-4H,5-6H2,1-2H3,(H,17,18)
InChIKeyDVPCGXVXEPRMOF-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.61
Rot. Bonds2

About 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid

5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid (PubChem CID 113427862) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
PubChem CID113427862
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
SMILESCc1cc(N2C(=O)CSCC2=O)cc(C(=O)O)c1C
InChIInChI=1S/C13H13NO4S/c1-7-3-9(4-10(8(7)2)13(17)18)14-11(15)5-19-6-12(14)16/h3-4H,5-6H2,1-2H3,(H,17,18)
InChIKeyDVPCGXVXEPRMOF-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.61
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 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid (CID 113427862) is 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid is Cc1cc(N2C(=O)CSCC2=O)cc(C(=O)O)c1C.
What is the InChIKey of 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid?
The InChIKey is DVPCGXVXEPRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7-3-9(4-10(8(7)2)13(17)18)14-11(15)5-19-6-12(14)16/h3-4H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid?
5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 113427862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).