3,5-dichlorobenzenethiolate

C6H3Cl2S- — CID 6951260

IUPAC3,5-dichlorobenzenethiolate
SMILES[S-]c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H/p-1
InChIKeyWRXIPCQPHZMXOO-UHFFFAOYSA-M
MW178.06 g/mol
LogP2.90
Rot. Bonds

About 3,5-dichlorobenzenethiolate

3,5-dichlorobenzenethiolate (PubChem CID 6951260) has the molecular formula C6H3Cl2S- and a molecular weight of 178.06 g/mol. Its IUPAC name is 3,5-dichlorobenzenethiolate.

Molecular Properties

Compound Name3,5-dichlorobenzenethiolate
PubChem CID6951260
Molecular FormulaC6H3Cl2S-
Molecular Weight178.06 g/mol
Exact Mass176.93
IUPAC Name3,5-dichlorobenzenethiolate
SMILES[S-]c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H/p-1
InChIKeyWRXIPCQPHZMXOO-UHFFFAOYSA-M
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichlorobenzenethiolate?
The IUPAC name of 3,5-dichlorobenzenethiolate (CID 6951260) is 3,5-dichlorobenzenethiolate.
What is the SMILES notation for 3,5-dichlorobenzenethiolate?
The canonical SMILES for 3,5-dichlorobenzenethiolate is [S-]c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichlorobenzenethiolate?
The InChIKey is WRXIPCQPHZMXOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H/p-1.
What are the key properties of 3,5-dichlorobenzenethiolate?
3,5-dichlorobenzenethiolate has a molecular weight of 178.06 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorobenzenethiolate is sourced from PubChem (CID 6951260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).