lithium 2-methyl-4-methylsulfonylbutanoate

C6H11LiO4S — CID 20769657

IUPAClithium 2-methyl-4-methylsulfonylbutanoate
SMILESCC(CCS(C)(=O)=O)C(=O)[O-].[Li+]
InChIInChI=1S/C6H12O4S.Li/c1-5(6(7)8)3-4-11(2,9)10;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyGBIXEEDILYBTHC-UHFFFAOYSA-M
MW186.16 g/mol
LogP-4.19
Rot. Bonds4

About lithium 2-methyl-4-methylsulfonylbutanoate

lithium 2-methyl-4-methylsulfonylbutanoate (PubChem CID 20769657) has the molecular formula C6H11LiO4S and a molecular weight of 186.16 g/mol. Its IUPAC name is lithium 2-methyl-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namelithium 2-methyl-4-methylsulfonylbutanoate
PubChem CID20769657
Molecular FormulaC6H11LiO4S
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namelithium 2-methyl-4-methylsulfonylbutanoate
SMILESCC(CCS(C)(=O)=O)C(=O)[O-].[Li+]
InChIInChI=1S/C6H12O4S.Li/c1-5(6(7)8)3-4-11(2,9)10;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyGBIXEEDILYBTHC-UHFFFAOYSA-M
XLogP-4.19
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-4.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-methanesulfonylbutanoate
CID 12424891
3-Methanesulfonyl-2-methylbutanoic acid
CID 13952298
4-(Fluoromethylsulfonyl)-2-methylbutanoic acid
CID 84720985
3-(Methanesulfonyl)-3-methylbutyric acid
CID 18409001
3-(Ethanesulfonyl)-3-methylbutyric acid
CID 18409059
4-Methanesulfonyl-2-methylbutanoic acid
CID 20769658
Methyl 2-methyl-2-methylsulfonylbutanoate
CID 20813347
Lithium 4-methylsulfonylbutanoate
CID 21043253
4-Ethyl-2,2-dioxooxathiolan-5-one
CID 21329610
3,4-Dimethyl-1,2-oxathiolane-5-one-2,2-dioxide
CID 21329611
Methyl 2-methylsulfonylbutanoate
CID 22014275
2-Methyl-2-methylsulfonylbutanoic acid
CID 22943512

Frequently Asked Questions

What is the IUPAC name of lithium 2-methyl-4-methylsulfonylbutanoate?
The IUPAC name of lithium 2-methyl-4-methylsulfonylbutanoate (CID 20769657) is lithium 2-methyl-4-methylsulfonylbutanoate.
What is the SMILES notation for lithium 2-methyl-4-methylsulfonylbutanoate?
The canonical SMILES for lithium 2-methyl-4-methylsulfonylbutanoate is CC(CCS(C)(=O)=O)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-methyl-4-methylsulfonylbutanoate?
The InChIKey is GBIXEEDILYBTHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S.Li/c1-5(6(7)8)3-4-11(2,9)10;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of lithium 2-methyl-4-methylsulfonylbutanoate?
lithium 2-methyl-4-methylsulfonylbutanoate has a molecular weight of 186.16 g/mol, XLogP of -4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methyl-4-methylsulfonylbutanoate is sourced from PubChem (CID 20769657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).