2,3-dimethyl-4-methylsulfonylbut-1-ene

C7H14O2S — CID 89309312

IUPAC2,3-dimethyl-4-methylsulfonylbut-1-ene
SMILESC=C(C)C(C)CS(C)(=O)=O
InChIInChI=1S/C7H14O2S/c1-6(2)7(3)5-10(4,8)9/h7H,1,5H2,2-4H3
InChIKeyVFTBHFVOOJJFFC-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.24
Rot. Bonds3

About 2,3-dimethyl-4-methylsulfonylbut-1-ene

2,3-dimethyl-4-methylsulfonylbut-1-ene (PubChem CID 89309312) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-methylsulfonylbut-1-ene.

Molecular Properties

Compound Name2,3-dimethyl-4-methylsulfonylbut-1-ene
PubChem CID89309312
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2,3-dimethyl-4-methylsulfonylbut-1-ene
SMILESC=C(C)C(C)CS(C)(=O)=O
InChIInChI=1S/C7H14O2S/c1-6(2)7(3)5-10(4,8)9/h7H,1,5H2,2-4H3
InChIKeyVFTBHFVOOJJFFC-UHFFFAOYSA-N
XLogP1.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.24
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 2,3-dimethyl-4-methylsulfonylbut-1-ene?
The IUPAC name of 2,3-dimethyl-4-methylsulfonylbut-1-ene (CID 89309312) is 2,3-dimethyl-4-methylsulfonylbut-1-ene.
What is the SMILES notation for 2,3-dimethyl-4-methylsulfonylbut-1-ene?
The canonical SMILES for 2,3-dimethyl-4-methylsulfonylbut-1-ene is C=C(C)C(C)CS(C)(=O)=O.
What is the InChIKey of 2,3-dimethyl-4-methylsulfonylbut-1-ene?
The InChIKey is VFTBHFVOOJJFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6(2)7(3)5-10(4,8)9/h7H,1,5H2,2-4H3.
What are the key properties of 2,3-dimethyl-4-methylsulfonylbut-1-ene?
2,3-dimethyl-4-methylsulfonylbut-1-ene has a molecular weight of 162.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-methylsulfonylbut-1-ene is sourced from PubChem (CID 89309312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).