4-amino-2,2-dimethylbutane-1-sulfonic acid

C6H15NO3S — CID 155264167

IUPAC4-amino-2,2-dimethylbutane-1-sulfonic acid
SMILESCC(C)(CCN)CS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2,3-4-7)5-11(8,9)10/h3-5,7H2,1-2H3,(H,8,9,10)
InChIKeyRKTJWTISTZKAFG-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.25
Rot. Bonds4

About 4-amino-2,2-dimethylbutane-1-sulfonic acid

4-amino-2,2-dimethylbutane-1-sulfonic acid (PubChem CID 155264167) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-amino-2,2-dimethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-2,2-dimethylbutane-1-sulfonic acid
PubChem CID155264167
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name4-amino-2,2-dimethylbutane-1-sulfonic acid
SMILESCC(C)(CCN)CS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2,3-4-7)5-11(8,9)10/h3-5,7H2,1-2H3,(H,8,9,10)
InChIKeyRKTJWTISTZKAFG-UHFFFAOYSA-N
XLogP0.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diamine;methanesulfonic acid
CID 161046577
4-amino-2,2-dimethylbutan-1-ol
CID 55253832
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
2-aminoethanesulfonic acid;iron
CID 174379186
butane-1,4-diamine;methanesulfonic acid
CID 160759082
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
2-amino-2-propylpentane-1-sulfonic acid
CID 91619632
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
1,3-diaminopentane-3-sulfonic acid
CID 135144656

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethylbutane-1-sulfonic acid?
The IUPAC name of 4-amino-2,2-dimethylbutane-1-sulfonic acid (CID 155264167) is 4-amino-2,2-dimethylbutane-1-sulfonic acid.
What is the SMILES notation for 4-amino-2,2-dimethylbutane-1-sulfonic acid?
The canonical SMILES for 4-amino-2,2-dimethylbutane-1-sulfonic acid is CC(C)(CCN)CS(=O)(=O)O.
What is the InChIKey of 4-amino-2,2-dimethylbutane-1-sulfonic acid?
The InChIKey is RKTJWTISTZKAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2,3-4-7)5-11(8,9)10/h3-5,7H2,1-2H3,(H,8,9,10).
What are the key properties of 4-amino-2,2-dimethylbutane-1-sulfonic acid?
4-amino-2,2-dimethylbutane-1-sulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 155264167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).