2-[tert-butyl(methyl)sulfonio]acetate

C7H14O2S — CID 171736322

IUPAC2-[tert-butyl(methyl)sulfonio]acetate
SMILESC[S+](CC(=O)[O-])C(C)(C)C
InChIInChI=1S/C7H14O2S/c1-7(2,3)10(4)5-6(8)9/h5H2,1-4H3
InChIKeyZRBLWFFHOOMKLX-UHFFFAOYSA-N
MW162.25 g/mol
LogP-0.22
Rot. Bonds2

About 2-[tert-butyl(methyl)sulfonio]acetate

2-[tert-butyl(methyl)sulfonio]acetate (PubChem CID 171736322) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)sulfonio]acetate.

Molecular Properties

Compound Name2-[tert-butyl(methyl)sulfonio]acetate
PubChem CID171736322
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-[tert-butyl(methyl)sulfonio]acetate
SMILESC[S+](CC(=O)[O-])C(C)(C)C
InChIInChI=1S/C7H14O2S/c1-7(2,3)10(4)5-6(8)9/h5H2,1-4H3
InChIKeyZRBLWFFHOOMKLX-UHFFFAOYSA-N
XLogP-0.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)sulfonio]acetate?
The IUPAC name of 2-[tert-butyl(methyl)sulfonio]acetate (CID 171736322) is 2-[tert-butyl(methyl)sulfonio]acetate.
What is the SMILES notation for 2-[tert-butyl(methyl)sulfonio]acetate?
The canonical SMILES for 2-[tert-butyl(methyl)sulfonio]acetate is C[S+](CC(=O)[O-])C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(methyl)sulfonio]acetate?
The InChIKey is ZRBLWFFHOOMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-7(2,3)10(4)5-6(8)9/h5H2,1-4H3.
What are the key properties of 2-[tert-butyl(methyl)sulfonio]acetate?
2-[tert-butyl(methyl)sulfonio]acetate has a molecular weight of 162.25 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)sulfonio]acetate is sourced from PubChem (CID 171736322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).