1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene

C9H12O2S — CID 88613312

IUPAC1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene
SMILESCC1=C(C)C(=S(=O)=O)C(C)C=C1
InChIInChI=1S/C9H12O2S/c1-6-4-5-7(2)9(8(6)3)12(10)11/h4-5,7H,1-3H3
InChIKeyCAJROSUIROPUOL-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.58
Rot. Bonds

About 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene

1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene (PubChem CID 88613312) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene
PubChem CID88613312
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene
SMILESCC1=C(C)C(=S(=O)=O)C(C)C=C1
InChIInChI=1S/C9H12O2S/c1-6-4-5-7(2)9(8(6)3)12(10)11/h4-5,7H,1-3H3
InChIKeyCAJROSUIROPUOL-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene 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 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene (CID 88613312) is 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene is CC1=C(C)C(=S(=O)=O)C(C)C=C1.
What is the InChIKey of 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is CAJROSUIROPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6-4-5-7(2)9(8(6)3)12(10)11/h4-5,7H,1-3H3.
What are the key properties of 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene?
1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 184.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 88613312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).