5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione

C8H2Cl3NS3 — CID 53235365

IUPAC5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione
SMILESS=c1nc(-c2c(Cl)cc(Cl)cc2Cl)ss1
InChIInChI=1S/C8H2Cl3NS3/c9-3-1-4(10)6(5(11)2-3)7-12-8(13)15-14-7/h1-2H
InChIKeyVRLOZZWCTJSHKZ-UHFFFAOYSA-N
MW314.67 g/mol
LogP5.56
Rot. Bonds1

About 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione

5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione (PubChem CID 53235365) has the molecular formula C8H2Cl3NS3 and a molecular weight of 314.67 g/mol. Its IUPAC name is 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione.

Molecular Properties

Compound Name5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione
PubChem CID53235365
Molecular FormulaC8H2Cl3NS3
Molecular Weight314.67 g/mol
Exact Mass312.84
IUPAC Name5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione
SMILESS=c1nc(-c2c(Cl)cc(Cl)cc2Cl)ss1
InChIInChI=1S/C8H2Cl3NS3/c9-3-1-4(10)6(5(11)2-3)7-12-8(13)15-14-7/h1-2H
InChIKeyVRLOZZWCTJSHKZ-UHFFFAOYSA-N
XLogP5.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione?
The IUPAC name of 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione (CID 53235365) is 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione.
What is the SMILES notation for 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione?
The canonical SMILES for 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione is S=c1nc(-c2c(Cl)cc(Cl)cc2Cl)ss1.
What is the InChIKey of 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione?
The InChIKey is VRLOZZWCTJSHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl3NS3/c9-3-1-4(10)6(5(11)2-3)7-12-8(13)15-14-7/h1-2H.
What are the key properties of 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione?
5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione has a molecular weight of 314.67 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trichlorophenyl)-1,2,4-dithiazole-3-thione is sourced from PubChem (CID 53235365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).