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'}

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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).