4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid

C13H9Cl4NO4S — CID 2925542

IUPAC4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H9Cl4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)
InChIKeyDWBLWBFMFMFTDT-UHFFFAOYSA-N
MW417.10 g/mol
LogP4.10
Rot. Bonds5

About 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid

4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 2925542) has the molecular formula C13H9Cl4NO4S and a molecular weight of 417.10 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID2925542
Molecular FormulaC13H9Cl4NO4S
Molecular Weight417.10 g/mol
Exact Mass414.90
IUPAC Name4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H9Cl4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)
InChIKeyDWBLWBFMFMFTDT-UHFFFAOYSA-N
XLogP4.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.10
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 2925542) is 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is CSCCC(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is DWBLWBFMFMFTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22).
What are the key properties of 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 417.10 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 2925542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).