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'}

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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).