3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide

C15H24O2S — CID 171055866

IUPAC3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=C(CCC2=CCS(=O)(=O)C2)C(C)(C)CCC1
InChIInChI=1S/C15H24O2S/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-18(16,17)11-13/h8H,4-7,9-11H2,1-3H3
InChIKeyKGRBJXHMZZNTRW-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.65
Rot. Bonds3

About 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide

3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 171055866) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID171055866
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=C(CCC2=CCS(=O)(=O)C2)C(C)(C)CCC1
InChIInChI=1S/C15H24O2S/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-18(16,17)11-13/h8H,4-7,9-11H2,1-3H3
InChIKeyKGRBJXHMZZNTRW-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide 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 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide (CID 171055866) is 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide is CC1=C(CCC2=CCS(=O)(=O)C2)C(C)(C)CCC1.
What is the InChIKey of 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is KGRBJXHMZZNTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-18(16,17)11-13/h8H,4-7,9-11H2,1-3H3.
What are the key properties of 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide?
3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 268.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 171055866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).