2-methyl-2-(methylamino)propane-1-sulfonate

C5H12NO3S- — CID 58003853

IUPAC2-methyl-2-(methylamino)propane-1-sulfonate
SMILESCNC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-5(2,6-3)4-10(7,8)9/h6H,4H2,1-3H3,(H,7,8,9)/p-1
InChIKeyWDHVWVRAKKSLBV-UHFFFAOYSA-M
MW166.22 g/mol
LogP-0.47
Rot. Bonds3

About 2-methyl-2-(methylamino)propane-1-sulfonate

2-methyl-2-(methylamino)propane-1-sulfonate (PubChem CID 58003853) has the molecular formula C5H12NO3S- and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-(methylamino)propane-1-sulfonate
PubChem CID58003853
Molecular FormulaC5H12NO3S-
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Name2-methyl-2-(methylamino)propane-1-sulfonate
SMILESCNC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-5(2,6-3)4-10(7,8)9/h6H,4H2,1-3H3,(H,7,8,9)/p-1
InChIKeyWDHVWVRAKKSLBV-UHFFFAOYSA-M
XLogP-0.47
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl(2-methanesulfonylethyl)amine
CID 60147188
Propylsulfonate dimethylammonium
CID 19978841
3-(Tert-butylamino)propane-1-sulfonyl fluoride
CID 165565794
3-Methyl-3-(methylamino)butane-1-sulfonyl fluoride
CID 165762615
2-Methyl-2-(methylamino)propane-1-sulfonyl fluoride
CID 165868856
3-(tert-Butylamino)propylsulfonic acid
CID 11171563
2-(tert-butyl)amino-1-ethanesulfonic Acid
CID 11263868
2-Amino-N-(1,1-dimethylethyl)-N-methylethanesulfonamide
CID 21016300
2-(Ethylamino)-2-methylpropane-1-sulfonic acid
CID 22982189
Sodium tert-butylaminomethylsulfonate
CID 23678959
2-Methyl-2-(methylamino)propane-1-sulfonic acid
CID 58003854
2-(Tert-butylamino)ethanesulfonate
CID 58003859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)propane-1-sulfonate?
The IUPAC name of 2-methyl-2-(methylamino)propane-1-sulfonate (CID 58003853) is 2-methyl-2-(methylamino)propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-(methylamino)propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-(methylamino)propane-1-sulfonate is CNC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-2-(methylamino)propane-1-sulfonate?
The InChIKey is WDHVWVRAKKSLBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S/c1-5(2,6-3)4-10(7,8)9/h6H,4H2,1-3H3,(H,7,8,9)/p-1.
What are the key properties of 2-methyl-2-(methylamino)propane-1-sulfonate?
2-methyl-2-(methylamino)propane-1-sulfonate has a molecular weight of 166.22 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)propane-1-sulfonate is sourced from PubChem (CID 58003853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).