1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene

C20H28O3S — CID 13249892

IUPAC1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene
SMILESCC(C)=CCOC(CS(=O)(=O)c1ccc(C)cc1)=C1CCCCC1
InChIInChI=1S/C20H28O3S/c1-16(2)13-14-23-20(18-7-5-4-6-8-18)15-24(21,22)19-11-9-17(3)10-12-19/h9-13H,4-8,14-15H2,1-3H3
InChIKeyMRDAKUVVHHLUFI-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.97
Rot. Bonds6

About 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene

1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene (PubChem CID 13249892) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene
PubChem CID13249892
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene
SMILESCC(C)=CCOC(CS(=O)(=O)c1ccc(C)cc1)=C1CCCCC1
InChIInChI=1S/C20H28O3S/c1-16(2)13-14-23-20(18-7-5-4-6-8-18)15-24(21,22)19-11-9-17(3)10-12-19/h9-13H,4-8,14-15H2,1-3H3
InChIKeyMRDAKUVVHHLUFI-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene (CID 13249892) is 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene is CC(C)=CCOC(CS(=O)(=O)c1ccc(C)cc1)=C1CCCCC1.
What is the InChIKey of 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene?
The InChIKey is MRDAKUVVHHLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-16(2)13-14-23-20(18-7-5-4-6-8-18)15-24(21,22)19-11-9-17(3)10-12-19/h9-13H,4-8,14-15H2,1-3H3.
What are the key properties of 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene?
1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene has a molecular weight of 348.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 13249892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).