3-methyl-1-methylsulfonylbut-2-ene

C6H12O2S — CID 13076814

IUPAC3-methyl-1-methylsulfonylbut-2-ene
SMILESCC(C)=CCS(C)(=O)=O
InChIInChI=1S/C6H12O2S/c1-6(2)4-5-9(3,7)8/h4H,5H2,1-3H3
InChIKeyZAAZILJBXZGQRK-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.00
Rot. Bonds2

About 3-methyl-1-methylsulfonylbut-2-ene

3-methyl-1-methylsulfonylbut-2-ene (PubChem CID 13076814) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylbut-2-ene.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylbut-2-ene
PubChem CID13076814
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name3-methyl-1-methylsulfonylbut-2-ene
SMILESCC(C)=CCS(C)(=O)=O
InChIInChI=1S/C6H12O2S/c1-6(2)4-5-9(3,7)8/h4H,5H2,1-3H3
InChIKeyZAAZILJBXZGQRK-UHFFFAOYSA-N
XLogP1.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylbut-2-ene?
The IUPAC name of 3-methyl-1-methylsulfonylbut-2-ene (CID 13076814) is 3-methyl-1-methylsulfonylbut-2-ene.
What is the SMILES notation for 3-methyl-1-methylsulfonylbut-2-ene?
The canonical SMILES for 3-methyl-1-methylsulfonylbut-2-ene is CC(C)=CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-1-methylsulfonylbut-2-ene?
The InChIKey is ZAAZILJBXZGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-6(2)4-5-9(3,7)8/h4H,5H2,1-3H3.
What are the key properties of 3-methyl-1-methylsulfonylbut-2-ene?
3-methyl-1-methylsulfonylbut-2-ene has a molecular weight of 148.23 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylbut-2-ene is sourced from PubChem (CID 13076814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).