1-ethylsulfonyl-3-methylbutane

C7H16O2S — CID 20752918

IUPAC1-ethylsulfonyl-3-methylbutane
SMILESCCS(=O)(=O)CCC(C)C
InChIInChI=1S/C7H16O2S/c1-4-10(8,9)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyJFRJNQRJQRIUPT-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.47
Rot. Bonds4

About 1-ethylsulfonyl-3-methylbutane

1-ethylsulfonyl-3-methylbutane (PubChem CID 20752918) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-methylbutane.

Molecular Properties

Compound Name1-ethylsulfonyl-3-methylbutane
PubChem CID20752918
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name1-ethylsulfonyl-3-methylbutane
SMILESCCS(=O)(=O)CCC(C)C
InChIInChI=1S/C7H16O2S/c1-4-10(8,9)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyJFRJNQRJQRIUPT-UHFFFAOYSA-N
XLogP1.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-methylbutane?
The IUPAC name of 1-ethylsulfonyl-3-methylbutane (CID 20752918) is 1-ethylsulfonyl-3-methylbutane.
What is the SMILES notation for 1-ethylsulfonyl-3-methylbutane?
The canonical SMILES for 1-ethylsulfonyl-3-methylbutane is CCS(=O)(=O)CCC(C)C.
What is the InChIKey of 1-ethylsulfonyl-3-methylbutane?
The InChIKey is JFRJNQRJQRIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-10(8,9)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-3-methylbutane?
1-ethylsulfonyl-3-methylbutane has a molecular weight of 164.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-methylbutane is sourced from PubChem (CID 20752918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).