2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid

C6H11NO4S — CID 22888287

IUPAC2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid
SMILESC=NS(=O)(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-6(2,5(8)9)4-12(10,11)7-3/h3-4H2,1-2H3,(H,8,9)
InChIKeyFMXRNPKAROMDNA-UHFFFAOYSA-N
MW193.22 g/mol
LogP0.13
Rot. Bonds4

About 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid

2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid (PubChem CID 22888287) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid
PubChem CID22888287
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid
SMILESC=NS(=O)(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-6(2,5(8)9)4-12(10,11)7-3/h3-4H2,1-2H3,(H,8,9)
InChIKeyFMXRNPKAROMDNA-UHFFFAOYSA-N
XLogP0.13
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid (CID 22888287) is 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid is C=NS(=O)(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid?
The InChIKey is FMXRNPKAROMDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-6(2,5(8)9)4-12(10,11)7-3/h3-4H2,1-2H3,(H,8,9).
What are the key properties of 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid?
2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid has a molecular weight of 193.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(methylideneamino)sulfonylpropanoic acid is sourced from PubChem (CID 22888287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).