1-ethylsulfonylhexane

C8H18O2S — CID 11816201

IUPAC1-ethylsulfonylhexane
SMILESCCCCCCS(=O)(=O)CC
InChIInChI=1S/C8H18O2S/c1-3-5-6-7-8-11(9,10)4-2/h3-8H2,1-2H3
InChIKeyPCVKANWLTAUSTC-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.00
Rot. Bonds6

About 1-ethylsulfonylhexane

1-ethylsulfonylhexane (PubChem CID 11816201) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-ethylsulfonylhexane.

Molecular Properties

Compound Name1-ethylsulfonylhexane
PubChem CID11816201
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name1-ethylsulfonylhexane
SMILESCCCCCCS(=O)(=O)CC
InChIInChI=1S/C8H18O2S/c1-3-5-6-7-8-11(9,10)4-2/h3-8H2,1-2H3
InChIKeyPCVKANWLTAUSTC-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylhexane?
The IUPAC name of 1-ethylsulfonylhexane (CID 11816201) is 1-ethylsulfonylhexane.
What is the SMILES notation for 1-ethylsulfonylhexane?
The canonical SMILES for 1-ethylsulfonylhexane is CCCCCCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonylhexane?
The InChIKey is PCVKANWLTAUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-3-5-6-7-8-11(9,10)4-2/h3-8H2,1-2H3.
What are the key properties of 1-ethylsulfonylhexane?
1-ethylsulfonylhexane has a molecular weight of 178.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylhexane is sourced from PubChem (CID 11816201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).