5-(4-chlorophenyl)sulfanylisoindole-1,3-dione

C14H8ClNO2S — CID 71449560

IUPAC5-(4-chlorophenyl)sulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Sc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C14H8ClNO2S/c15-8-1-3-9(4-2-8)19-10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18)
InChIKeyHOXHQAVXZJNVOC-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.37
Rot. Bonds2

About 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione

5-(4-chlorophenyl)sulfanylisoindole-1,3-dione (PubChem CID 71449560) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanylisoindole-1,3-dione
PubChem CID71449560
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name5-(4-chlorophenyl)sulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Sc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C14H8ClNO2S/c15-8-1-3-9(4-2-8)19-10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18)
InChIKeyHOXHQAVXZJNVOC-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione 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 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione?
The IUPAC name of 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione (CID 71449560) is 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione is O=C1NC(=O)c2cc(Sc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione?
The InChIKey is HOXHQAVXZJNVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-8-1-3-9(4-2-8)19-10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18).
What are the key properties of 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione?
5-(4-chlorophenyl)sulfanylisoindole-1,3-dione has a molecular weight of 289.74 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 71449560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).