3-methyl-3-methylsulfonylbut-1-yne

C6H10O2S — CID 14241469

IUPAC3-methyl-3-methylsulfonylbut-1-yne
SMILESC#CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C6H10O2S/c1-5-6(2,3)9(4,7)8/h1H,2-4H3
InChIKeyTVWUIROEZGTISF-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.44
Rot. Bonds1

About 3-methyl-3-methylsulfonylbut-1-yne

3-methyl-3-methylsulfonylbut-1-yne (PubChem CID 14241469) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 3-methyl-3-methylsulfonylbut-1-yne.

Molecular Properties

Compound Name3-methyl-3-methylsulfonylbut-1-yne
PubChem CID14241469
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name3-methyl-3-methylsulfonylbut-1-yne
SMILESC#CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C6H10O2S/c1-5-6(2,3)9(4,7)8/h1H,2-4H3
InChIKeyTVWUIROEZGTISF-UHFFFAOYSA-N
XLogP0.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfonylbut-1-yne?
The IUPAC name of 3-methyl-3-methylsulfonylbut-1-yne (CID 14241469) is 3-methyl-3-methylsulfonylbut-1-yne.
What is the SMILES notation for 3-methyl-3-methylsulfonylbut-1-yne?
The canonical SMILES for 3-methyl-3-methylsulfonylbut-1-yne is C#CC(C)(C)S(C)(=O)=O.
What is the InChIKey of 3-methyl-3-methylsulfonylbut-1-yne?
The InChIKey is TVWUIROEZGTISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-5-6(2,3)9(4,7)8/h1H,2-4H3.
What are the key properties of 3-methyl-3-methylsulfonylbut-1-yne?
3-methyl-3-methylsulfonylbut-1-yne has a molecular weight of 146.21 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfonylbut-1-yne is sourced from PubChem (CID 14241469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).