2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

C12H5Cl3O2S — CID 10313901

IUPAC2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Sc2ccccc2)=C1Cl
InChIInChI=1S/C12H5Cl3O2S/c13-7-8(14)11(17)12(9(15)10(7)16)18-6-4-2-1-3-5-6/h1-5H
InChIKeyPWOQJBASICFZQB-UHFFFAOYSA-N
MW319.60 g/mol
LogP4.07
Rot. Bonds2

About 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10313901) has the molecular formula C12H5Cl3O2S and a molecular weight of 319.60 g/mol. Its IUPAC name is 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID10313901
Molecular FormulaC12H5Cl3O2S
Molecular Weight319.60 g/mol
Exact Mass317.91
IUPAC Name2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Sc2ccccc2)=C1Cl
InChIInChI=1S/C12H5Cl3O2S/c13-7-8(14)11(17)12(9(15)10(7)16)18-6-4-2-1-3-5-6/h1-5H
InChIKeyPWOQJBASICFZQB-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione (CID 10313901) is 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(Sc2ccccc2)=C1Cl.
What is the InChIKey of 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PWOQJBASICFZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3O2S/c13-7-8(14)11(17)12(9(15)10(7)16)18-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 319.60 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-phenylsulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10313901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).