3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene

C13H26O2S — CID 89321533

IUPAC3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene
SMILESC=CC(C)(CCC)S(=O)(=O)C(C)(CC)CC
InChIInChI=1S/C13H26O2S/c1-7-11-13(6,10-4)16(14,15)12(5,8-2)9-3/h10H,4,7-9,11H2,1-3,5-6H3
InChIKeyFEJUZNSPQGGLRE-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.72
Rot. Bonds7

About 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene

3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene (PubChem CID 89321533) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene.

Molecular Properties

Compound Name3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene
PubChem CID89321533
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene
SMILESC=CC(C)(CCC)S(=O)(=O)C(C)(CC)CC
InChIInChI=1S/C13H26O2S/c1-7-11-13(6,10-4)16(14,15)12(5,8-2)9-3/h10H,4,7-9,11H2,1-3,5-6H3
InChIKeyFEJUZNSPQGGLRE-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene?
The IUPAC name of 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene (CID 89321533) is 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene.
What is the SMILES notation for 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene?
The canonical SMILES for 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene is C=CC(C)(CCC)S(=O)(=O)C(C)(CC)CC.
What is the InChIKey of 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene?
The InChIKey is FEJUZNSPQGGLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-7-11-13(6,10-4)16(14,15)12(5,8-2)9-3/h10H,4,7-9,11H2,1-3,5-6H3.
What are the key properties of 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene?
3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene has a molecular weight of 246.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylpentan-3-ylsulfonyl)hex-1-ene is sourced from PubChem (CID 89321533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).