1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene

C17H24O3S — CID 13249890

IUPAC1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
SMILESCC(C)=CCOC(CS(=O)(=O)c1ccc(C)cc1)=C(C)C
InChIInChI=1S/C17H24O3S/c1-13(2)10-11-20-17(14(3)4)12-21(18,19)16-8-6-15(5)7-9-16/h6-10H,11-12H2,1-5H3
InChIKeyPSWICTVFHLUSTD-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.05
Rot. Bonds6

About 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene

1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene (PubChem CID 13249890) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
PubChem CID13249890
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
SMILESCC(C)=CCOC(CS(=O)(=O)c1ccc(C)cc1)=C(C)C
InChIInChI=1S/C17H24O3S/c1-13(2)10-11-20-17(14(3)4)12-21(18,19)16-8-6-15(5)7-9-16/h6-10H,11-12H2,1-5H3
InChIKeyPSWICTVFHLUSTD-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.05
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-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene (CID 13249890) is 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene is CC(C)=CCOC(CS(=O)(=O)c1ccc(C)cc1)=C(C)C.
What is the InChIKey of 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene?
The InChIKey is PSWICTVFHLUSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-13(2)10-11-20-17(14(3)4)12-21(18,19)16-8-6-15(5)7-9-16/h6-10H,11-12H2,1-5H3.
What are the key properties of 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene?
1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene has a molecular weight of 308.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene is sourced from PubChem (CID 13249890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).