2-but-3-en-2-ylsulfonylbutane

C8H16O2S — CID 12672765

IUPAC2-but-3-en-2-ylsulfonylbutane
SMILESC=CC(C)S(=O)(=O)C(C)CC
InChIInChI=1S/C8H16O2S/c1-5-7(3)11(9,10)8(4)6-2/h5,7-8H,1,6H2,2-4H3
InChIKeyYYWOSRZTTBZUAC-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.77
Rot. Bonds4

About 2-but-3-en-2-ylsulfonylbutane

2-but-3-en-2-ylsulfonylbutane (PubChem CID 12672765) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfonylbutane.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfonylbutane
PubChem CID12672765
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-but-3-en-2-ylsulfonylbutane
SMILESC=CC(C)S(=O)(=O)C(C)CC
InChIInChI=1S/C8H16O2S/c1-5-7(3)11(9,10)8(4)6-2/h5,7-8H,1,6H2,2-4H3
InChIKeyYYWOSRZTTBZUAC-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-pent-1-en-3-ylsulfonylpent-1-ene
CID 87156214
2-butan-2-ylsulfonyl-3-methylbutanoic acid
CID 43444428
but-3-ene-2-sulfonyl fluoride
CID 174353876
4-butan-2-ylsulfonylheptane
CID 140508909
(2R)-butane-2-sulfonic acid
CID 46398806
2-butan-2-ylsulfonyl-N-methylpentan-3-amine
CID 64645279
3-butan-2-ylsulfonyl-2-methylbutanoic acid
CID 79391598
pent-4-ene-2-sulfonyl chloride
CID 165486149
butan-2-yl(triethyl)-λ4-sulfane
CID 154937143
CID 87069248
CID 87069248
[(2R)-butan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 125456687
N-(2-butan-2-ylsulfonylpropyl)-2-methylbutan-2-amine
CID 106512750

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-ylsulfonylbutane?
The IUPAC name of 2-but-3-en-2-ylsulfonylbutane (CID 12672765) is 2-but-3-en-2-ylsulfonylbutane.
What is the SMILES notation for 2-but-3-en-2-ylsulfonylbutane?
The canonical SMILES for 2-but-3-en-2-ylsulfonylbutane is C=CC(C)S(=O)(=O)C(C)CC.
What is the InChIKey of 2-but-3-en-2-ylsulfonylbutane?
The InChIKey is YYWOSRZTTBZUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-7(3)11(9,10)8(4)6-2/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 2-but-3-en-2-ylsulfonylbutane?
2-but-3-en-2-ylsulfonylbutane has a molecular weight of 176.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylsulfonylbutane is sourced from PubChem (CID 12672765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).