1-sulfonylbutane

C4H8O2S — CID 21074442

IUPAC1-sulfonylbutane
SMILESCCCC=S(=O)=O
InChIInChI=1S/C4H8O2S/c1-2-3-4-7(5)6/h4H,2-3H2,1H3
InChIKeyPWMBTSYLQGOKSL-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.47
Rot. Bonds2

About 1-sulfonylbutane

1-sulfonylbutane (PubChem CID 21074442) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 1-sulfonylbutane.

Molecular Properties

Compound Name1-sulfonylbutane
PubChem CID21074442
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name1-sulfonylbutane
SMILESCCCC=S(=O)=O
InChIInChI=1S/C4H8O2S/c1-2-3-4-7(5)6/h4H,2-3H2,1H3
InChIKeyPWMBTSYLQGOKSL-UHFFFAOYSA-N
XLogP0.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfonylbutane?
The IUPAC name of 1-sulfonylbutane (CID 21074442) is 1-sulfonylbutane.
What is the SMILES notation for 1-sulfonylbutane?
The canonical SMILES for 1-sulfonylbutane is CCCC=S(=O)=O.
What is the InChIKey of 1-sulfonylbutane?
The InChIKey is PWMBTSYLQGOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-2-3-4-7(5)6/h4H,2-3H2,1H3.
What are the key properties of 1-sulfonylbutane?
1-sulfonylbutane has a molecular weight of 120.17 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfonylbutane is sourced from PubChem (CID 21074442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).