3-methyl-1-methylsulfonylbutane

C6H14O2S — CID 20712453

IUPAC3-methyl-1-methylsulfonylbutane
SMILESCC(C)CCS(C)(=O)=O
InChIInChI=1S/C6H14O2S/c1-6(2)4-5-9(3,7)8/h6H,4-5H2,1-3H3
InChIKeyVUZCPGKWUOUERE-UHFFFAOYSA-N
MW150.24 g/mol
LogP1.08
Rot. Bonds3

About 3-methyl-1-methylsulfonylbutane

3-methyl-1-methylsulfonylbutane (PubChem CID 20712453) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylbutane.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylbutane
PubChem CID20712453
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name3-methyl-1-methylsulfonylbutane
SMILESCC(C)CCS(C)(=O)=O
InChIInChI=1S/C6H14O2S/c1-6(2)4-5-9(3,7)8/h6H,4-5H2,1-3H3
InChIKeyVUZCPGKWUOUERE-UHFFFAOYSA-N
XLogP1.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylbutane?
The IUPAC name of 3-methyl-1-methylsulfonylbutane (CID 20712453) is 3-methyl-1-methylsulfonylbutane.
What is the SMILES notation for 3-methyl-1-methylsulfonylbutane?
The canonical SMILES for 3-methyl-1-methylsulfonylbutane is CC(C)CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-1-methylsulfonylbutane?
The InChIKey is VUZCPGKWUOUERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-6(2)4-5-9(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-methylsulfonylbutane?
3-methyl-1-methylsulfonylbutane has a molecular weight of 150.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylbutane is sourced from PubChem (CID 20712453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).