4-sulfonylcyclohexa-1,5-diene-1-thiol

C6H6O2S2 — CID 18628450

IUPAC4-sulfonylcyclohexa-1,5-diene-1-thiol
SMILESO=S(=O)=C1C=CC(S)=CC1
InChIInChI=1S/C6H6O2S2/c7-10(8)6-3-1-5(9)2-4-6/h1-3,9H,4H2
InChIKeyDSKXAYLUEOQVPQ-UHFFFAOYSA-N
MW174.25 g/mol
LogP0.81
Rot. Bonds

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

4-sulfonylcyclohexa-1,5-diene-1-thiol (PubChem CID 18628450) has the molecular formula C6H6O2S2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-sulfonylcyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name4-sulfonylcyclohexa-1,5-diene-1-thiol
PubChem CID18628450
Molecular FormulaC6H6O2S2
Molecular Weight174.25 g/mol
Exact Mass173.98
IUPAC Name4-sulfonylcyclohexa-1,5-diene-1-thiol
SMILESO=S(=O)=C1C=CC(S)=CC1
InChIInChI=1S/C6H6O2S2/c7-10(8)6-3-1-5(9)2-4-6/h1-3,9H,4H2
InChIKeyDSKXAYLUEOQVPQ-UHFFFAOYSA-N
XLogP0.81
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-sulfonylcyclohexa-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

Frequently Asked Questions

What is the IUPAC name of 4-sulfonylcyclohexa-1,5-diene-1-thiol?
The IUPAC name of 4-sulfonylcyclohexa-1,5-diene-1-thiol (CID 18628450) is 4-sulfonylcyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 4-sulfonylcyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 4-sulfonylcyclohexa-1,5-diene-1-thiol is O=S(=O)=C1C=CC(S)=CC1.
What is the InChIKey of 4-sulfonylcyclohexa-1,5-diene-1-thiol?
The InChIKey is DSKXAYLUEOQVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S2/c7-10(8)6-3-1-5(9)2-4-6/h1-3,9H,4H2.
What are the key properties of 4-sulfonylcyclohexa-1,5-diene-1-thiol?
4-sulfonylcyclohexa-1,5-diene-1-thiol has a molecular weight of 174.25 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonylcyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 18628450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).