4,4-dichlorocyclohexa-1,5-diene-1-thiol

C6H6Cl2S — CID 150944690

IUPAC4,4-dichlorocyclohexa-1,5-diene-1-thiol
SMILESSC1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C6H6Cl2S/c7-6(8)3-1-5(9)2-4-6/h1-3,9H,4H2
InChIKeyLIUILNAPHLFYPI-UHFFFAOYSA-N
MW181.09 g/mol
LogP2.93
Rot. Bonds

About 4,4-dichlorocyclohexa-1,5-diene-1-thiol

4,4-dichlorocyclohexa-1,5-diene-1-thiol (PubChem CID 150944690) has the molecular formula C6H6Cl2S and a molecular weight of 181.09 g/mol. Its IUPAC name is 4,4-dichlorocyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name4,4-dichlorocyclohexa-1,5-diene-1-thiol
PubChem CID150944690
Molecular FormulaC6H6Cl2S
Molecular Weight181.09 g/mol
Exact Mass179.96
IUPAC Name4,4-dichlorocyclohexa-1,5-diene-1-thiol
SMILESSC1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C6H6Cl2S/c7-6(8)3-1-5(9)2-4-6/h1-3,9H,4H2
InChIKeyLIUILNAPHLFYPI-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.09
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4-dichlorocyclohexa-1,5-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-Dichlorothiophenol
CID 129677323
Dichlorobenzene parathion
CID 129716615
1,2-Dichlorobenzenethiol
CID 129846008
5-Chloro-1-fluorocyclohexa-2,4-diene-1-thiol
CID 141278444
5-Chlorocyclohexa-2,4-diene-1-thione
CID 18510065
5,5-Dichlorocyclohexa-1,3-diene
CID 21464663
2,5,5-Trichlorocyclohexa-1,3-diene
CID 23079558
2,6,6-Trichlorocyclohexa-1,3-diene
CID 70445934
2-Chlorocyclohexa-2,4-diene-1-thione
CID 87539798
1,2,4-Trichlorocyclohexa-3,5-diene-1,2-dithiol
CID 88469127
4-Chlorocyclohexa-1,3-diene-1-thiol
CID 88562303
4-Chlorocyclohexa-2,4-diene-1-thiol
CID 89032788

Frequently Asked Questions

What is the IUPAC name of 4,4-dichlorocyclohexa-1,5-diene-1-thiol?
The IUPAC name of 4,4-dichlorocyclohexa-1,5-diene-1-thiol (CID 150944690) is 4,4-dichlorocyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 4,4-dichlorocyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 4,4-dichlorocyclohexa-1,5-diene-1-thiol is SC1=CCC(Cl)(Cl)C=C1.
What is the InChIKey of 4,4-dichlorocyclohexa-1,5-diene-1-thiol?
The InChIKey is LIUILNAPHLFYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2S/c7-6(8)3-1-5(9)2-4-6/h1-3,9H,4H2.
What are the key properties of 4,4-dichlorocyclohexa-1,5-diene-1-thiol?
4,4-dichlorocyclohexa-1,5-diene-1-thiol has a molecular weight of 181.09 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorocyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 150944690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).