3,5-dichlorobenzenethiol

C6H4Cl2S — CID 2736096

IUPAC3,5-dichlorobenzenethiol
SMILESSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKeyWRXIPCQPHZMXOO-UHFFFAOYSA-N
MW179.07 g/mol
LogP3.28
Rot. Bonds

About 3,5-dichlorobenzenethiol

3,5-dichlorobenzenethiol (PubChem CID 2736096) has the molecular formula C6H4Cl2S and a molecular weight of 179.07 g/mol. Its IUPAC name is 3,5-dichlorobenzenethiol.

Molecular Properties

Compound Name3,5-dichlorobenzenethiol
PubChem CID2736096
Molecular FormulaC6H4Cl2S
Molecular Weight179.07 g/mol
Exact Mass177.94
IUPAC Name3,5-dichlorobenzenethiol
SMILESSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKeyWRXIPCQPHZMXOO-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.07
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichlorobenzenethiol?
The IUPAC name of 3,5-dichlorobenzenethiol (CID 2736096) is 3,5-dichlorobenzenethiol.
What is the SMILES notation for 3,5-dichlorobenzenethiol?
The canonical SMILES for 3,5-dichlorobenzenethiol is Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichlorobenzenethiol?
The InChIKey is WRXIPCQPHZMXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H.
What are the key properties of 3,5-dichlorobenzenethiol?
3,5-dichlorobenzenethiol has a molecular weight of 179.07 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorobenzenethiol is sourced from PubChem (CID 2736096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).