2,3,4,5,6-pentachlorobenzenethiol

C6HCl5S — CID 8620

IUPAC2,3,4,5,6-pentachlorobenzenethiol
SMILESSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKeyLLMLGZUZTFMXSA-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.24
Rot. Bonds

About 2,3,4,5,6-pentachlorobenzenethiol

2,3,4,5,6-pentachlorobenzenethiol (PubChem CID 8620) has the molecular formula C6HCl5S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorobenzenethiol.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorobenzenethiol
PubChem CID8620
Molecular FormulaC6HCl5S
Molecular Weight282.41 g/mol
Exact Mass279.82
IUPAC Name2,3,4,5,6-pentachlorobenzenethiol
SMILESSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKeyLLMLGZUZTFMXSA-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorobenzenethiol?
The IUPAC name of 2,3,4,5,6-pentachlorobenzenethiol (CID 8620) is 2,3,4,5,6-pentachlorobenzenethiol.
What is the SMILES notation for 2,3,4,5,6-pentachlorobenzenethiol?
The canonical SMILES for 2,3,4,5,6-pentachlorobenzenethiol is Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorobenzenethiol?
The InChIKey is LLMLGZUZTFMXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H.
What are the key properties of 2,3,4,5,6-pentachlorobenzenethiol?
2,3,4,5,6-pentachlorobenzenethiol has a molecular weight of 282.41 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorobenzenethiol is sourced from PubChem (CID 8620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).