2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid

C14H13NO6S — CID 2925264

IUPAC2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO6S/c1-22-5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyCRBKJEFFAOMOCL-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.19
Rot. Bonds6

About 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2925264) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2925264
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO6S/c1-22-5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyCRBKJEFFAOMOCL-UHFFFAOYSA-N
XLogP1.19
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 2925264) is 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid is CSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is CRBKJEFFAOMOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-22-5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 323.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-3-methylsulfanylpropyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2925264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).