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

C12H11NO4S — CID 104570426

IUPAC3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1N1C(=O)CSCC1=O
InChIInChI=1S/C12H11NO4S/c1-7-8(12(16)17)3-2-4-9(7)13-10(14)5-18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyVRKMPHFQTBEQMO-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.30
Rot. Bonds2

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

3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid (PubChem CID 104570426) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid
PubChem CID104570426
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1N1C(=O)CSCC1=O
InChIInChI=1S/C12H11NO4S/c1-7-8(12(16)17)3-2-4-9(7)13-10(14)5-18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyVRKMPHFQTBEQMO-UHFFFAOYSA-N
XLogP1.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.30
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

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 62946930
5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
CID 113427862
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid
CID 104570369
2-methyl-3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82514443
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid
CID 79875095
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
CID 79694658
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid (CID 104570426) is 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1N1C(=O)CSCC1=O.
What is the InChIKey of 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid?
The InChIKey is VRKMPHFQTBEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-7-8(12(16)17)3-2-4-9(7)13-10(14)5-18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid?
3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid is sourced from PubChem (CID 104570426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).