1-ethylsulfonylbutane

C6H14O2S — CID 520509

IUPAC1-ethylsulfonylbutane
SMILESCCCCS(=O)(=O)CC
InChIInChI=1S/C6H14O2S/c1-3-5-6-9(7,8)4-2/h3-6H2,1-2H3
InChIKeyPVSJGAIWOIMZFG-UHFFFAOYSA-N
MW150.24 g/mol
LogP1.22
Rot. Bonds4

About 1-ethylsulfonylbutane

1-ethylsulfonylbutane (PubChem CID 520509) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 1-ethylsulfonylbutane.

Molecular Properties

Compound Name1-ethylsulfonylbutane
PubChem CID520509
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name1-ethylsulfonylbutane
SMILESCCCCS(=O)(=O)CC
InChIInChI=1S/C6H14O2S/c1-3-5-6-9(7,8)4-2/h3-6H2,1-2H3
InChIKeyPVSJGAIWOIMZFG-UHFFFAOYSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-ethylsulfonylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylbutane?
The IUPAC name of 1-ethylsulfonylbutane (CID 520509) is 1-ethylsulfonylbutane.
What is the SMILES notation for 1-ethylsulfonylbutane?
The canonical SMILES for 1-ethylsulfonylbutane is CCCCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonylbutane?
The InChIKey is PVSJGAIWOIMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-3-5-6-9(7,8)4-2/h3-6H2,1-2H3.
What are the key properties of 1-ethylsulfonylbutane?
1-ethylsulfonylbutane has a molecular weight of 150.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylbutane is sourced from PubChem (CID 520509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).