2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione

C15H8Cl3NO2S — CID 174377208

IUPAC2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione
SMILESCSc1c(Cl)c(Cl)c2c(c1-c1ccccc1)C(=O)N(Cl)C2=O
InChIInChI=1S/C15H8Cl3NO2S/c1-22-13-8(7-5-3-2-4-6-7)9-10(11(16)12(13)17)15(21)19(18)14(9)20/h2-6H,1H3
InChIKeyOQPVYGIWBJEQIL-UHFFFAOYSA-N
MW372.66 g/mol
LogP5.13
Rot. Bonds2

About 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione

2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione (PubChem CID 174377208) has the molecular formula C15H8Cl3NO2S and a molecular weight of 372.66 g/mol. Its IUPAC name is 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione
PubChem CID174377208
Molecular FormulaC15H8Cl3NO2S
Molecular Weight372.66 g/mol
Exact Mass370.93
IUPAC Name2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione
SMILESCSc1c(Cl)c(Cl)c2c(c1-c1ccccc1)C(=O)N(Cl)C2=O
InChIInChI=1S/C15H8Cl3NO2S/c1-22-13-8(7-5-3-2-4-6-7)9-10(11(16)12(13)17)15(21)19(18)14(9)20/h2-6H,1H3
InChIKeyOQPVYGIWBJEQIL-UHFFFAOYSA-N
XLogP5.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-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

Related Compounds

1,2,3-trichloro-5-fluoro-4,6-diphenylbenzene
CID 175475336
3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one
CID 141029954
2-hydroxy-4,5,6,7-tetraphenylisoindole-1,3-dione
CID 11328819
1,4-dichloro-2,3-bis(methylsulfanyl)naphthalene
CID 155647803
(4-methyl-3-methylsulfanyl-2-oxo-6-phenyl-1-pyridinyl) methanesulfonate
CID 23212735
4-chloro-1-methyl-5-methylsulfanyl-3-phenylpyrazole
CID 153159520
3-chloro-1-fluoro-4-methyl-2-phenylbenzene
CID 166546525
4-chloro-1-ethyl-3-phenylquinolin-2-one
CID 139216417
4-chloro-1,3-dioxo-5-phenylisoindole-2-sulfinate
CID 175347098
2-methylsulfanyl-3,4-diphenylthiophene
CID 23254570
2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione
CID 141070120
potassium;2-chloroisoindole-1,3-dione;hydride
CID 175533491

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione?
The IUPAC name of 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione (CID 174377208) is 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione.
What is the SMILES notation for 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione?
The canonical SMILES for 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione is CSc1c(Cl)c(Cl)c2c(c1-c1ccccc1)C(=O)N(Cl)C2=O.
What is the InChIKey of 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione?
The InChIKey is OQPVYGIWBJEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO2S/c1-22-13-8(7-5-3-2-4-6-7)9-10(11(16)12(13)17)15(21)19(18)14(9)20/h2-6H,1H3.
What are the key properties of 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione?
2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione has a molecular weight of 372.66 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-methylsulfanyl-7-phenylisoindole-1,3-dione is sourced from PubChem (CID 174377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).