2-methyl-3-methylsulfonylhexane

C8H18O2S — CID 123139265

IUPAC2-methyl-3-methylsulfonylhexane
SMILESCCCC(C(C)C)S(C)(=O)=O
InChIInChI=1S/C8H18O2S/c1-5-6-8(7(2)3)11(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyJZWNZTKWOAXAKQ-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.86
Rot. Bonds4

About 2-methyl-3-methylsulfonylhexane

2-methyl-3-methylsulfonylhexane (PubChem CID 123139265) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonylhexane.

Molecular Properties

Compound Name2-methyl-3-methylsulfonylhexane
PubChem CID123139265
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name2-methyl-3-methylsulfonylhexane
SMILESCCCC(C(C)C)S(C)(=O)=O
InChIInChI=1S/C8H18O2S/c1-5-6-8(7(2)3)11(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyJZWNZTKWOAXAKQ-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonylhexane?
The IUPAC name of 2-methyl-3-methylsulfonylhexane (CID 123139265) is 2-methyl-3-methylsulfonylhexane.
What is the SMILES notation for 2-methyl-3-methylsulfonylhexane?
The canonical SMILES for 2-methyl-3-methylsulfonylhexane is CCCC(C(C)C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonylhexane?
The InChIKey is JZWNZTKWOAXAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-5-6-8(7(2)3)11(4,9)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methyl-3-methylsulfonylhexane?
2-methyl-3-methylsulfonylhexane has a molecular weight of 178.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonylhexane is sourced from PubChem (CID 123139265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).