2,2-difluoro-3-methyl-1-methylsulfonylbutane

C6H12F2O2S — CID 58185817

IUPAC2,2-difluoro-3-methyl-1-methylsulfonylbutane
SMILESCC(C)C(F)(F)CS(C)(=O)=O
InChIInChI=1S/C6H12F2O2S/c1-5(2)6(7,8)4-11(3,9)10/h5H,4H2,1-3H3
InChIKeyIAWAXKJCFKDNJF-UHFFFAOYSA-N
MW186.22 g/mol
LogP1.32
Rot. Bonds3

About 2,2-difluoro-3-methyl-1-methylsulfonylbutane

2,2-difluoro-3-methyl-1-methylsulfonylbutane (PubChem CID 58185817) has the molecular formula C6H12F2O2S and a molecular weight of 186.22 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-1-methylsulfonylbutane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-1-methylsulfonylbutane
PubChem CID58185817
Molecular FormulaC6H12F2O2S
Molecular Weight186.22 g/mol
Exact Mass186.05
IUPAC Name2,2-difluoro-3-methyl-1-methylsulfonylbutane
SMILESCC(C)C(F)(F)CS(C)(=O)=O
InChIInChI=1S/C6H12F2O2S/c1-5(2)6(7,8)4-11(3,9)10/h5H,4H2,1-3H3
InChIKeyIAWAXKJCFKDNJF-UHFFFAOYSA-N
XLogP1.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butyl trifluormethyl sulfone
CID 3744093
Trifluoromethyl propyl sulfone
CID 54326780
3-(Trifluoromethyl)tetrahydrothiophene 1,1-dioxide
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1,1,1-Trifluoro-3-(methanesulfonyl)propane
CID 71356948
4,4-Difluoro-2-methylbutane-1-sulfonyl chloride
CID 84722343
4,4,4-Trifluoro-2-methylbutane-1-sulfonyl chloride
CID 84725559
4,4-Difluoro-3-methylbutane-1-sulfonyl chloride
CID 138040630
1-(Trifluoromethylsulfonyl)butane
CID 155936513
(3S)-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 162403181
1-(2,2,2-Trifluoroethylsulfonyl)butane
CID 13096090
3-Methyl-1-(trifluoromethylsulfonyl)butane
CID 20755085
2-(2,2,2-Trifluoroethylsulfonyl)butane
CID 20811122

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-1-methylsulfonylbutane?
The IUPAC name of 2,2-difluoro-3-methyl-1-methylsulfonylbutane (CID 58185817) is 2,2-difluoro-3-methyl-1-methylsulfonylbutane.
What is the SMILES notation for 2,2-difluoro-3-methyl-1-methylsulfonylbutane?
The canonical SMILES for 2,2-difluoro-3-methyl-1-methylsulfonylbutane is CC(C)C(F)(F)CS(C)(=O)=O.
What is the InChIKey of 2,2-difluoro-3-methyl-1-methylsulfonylbutane?
The InChIKey is IAWAXKJCFKDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O2S/c1-5(2)6(7,8)4-11(3,9)10/h5H,4H2,1-3H3.
What are the key properties of 2,2-difluoro-3-methyl-1-methylsulfonylbutane?
2,2-difluoro-3-methyl-1-methylsulfonylbutane has a molecular weight of 186.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-1-methylsulfonylbutane is sourced from PubChem (CID 58185817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).