1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene

C12H6Cl4S — CID 16685

IUPAC1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene
SMILESClc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKeyQUWSDLYBOVGOCW-UHFFFAOYSA-N
MW324.06 g/mol
LogP6.45
Rot. Bonds2

About 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene

1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene (PubChem CID 16685) has the molecular formula C12H6Cl4S and a molecular weight of 324.06 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene
PubChem CID16685
Molecular FormulaC12H6Cl4S
Molecular Weight324.06 g/mol
Exact Mass321.89
IUPAC Name1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene
SMILESClc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKeyQUWSDLYBOVGOCW-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.06
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene?
The IUPAC name of 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene (CID 16685) is 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene.
What is the SMILES notation for 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene?
The canonical SMILES for 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene is Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene?
The InChIKey is QUWSDLYBOVGOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H.
What are the key properties of 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene?
1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene has a molecular weight of 324.06 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene is sourced from PubChem (CID 16685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).