1-(butylamino)ethanesulfonic acid

C6H15NO3S — CID 88671365

IUPAC1-(butylamino)ethanesulfonic acid
SMILESCCCCNC(C)S(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-3-4-5-7-6(2)11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyITSRGPGXNPRDOG-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.61
Rot. Bonds5

About 1-(butylamino)ethanesulfonic acid

1-(butylamino)ethanesulfonic acid (PubChem CID 88671365) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(butylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(butylamino)ethanesulfonic acid
PubChem CID88671365
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name1-(butylamino)ethanesulfonic acid
SMILESCCCCNC(C)S(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-3-4-5-7-6(2)11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyITSRGPGXNPRDOG-UHFFFAOYSA-N
XLogP0.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropylamino)ethanesulfonic acid
CID 87212350
1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
CID 176894693
2-hydroxy-1-(tetradecylamino)propane-1-sulfonic acid
CID 19762070
sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853
N-(1-ethylsulfonylpropan-2-yl)hexan-1-amine
CID 115900569
1-(dodecylamino)ethyl hydrogen sulfate
CID 166709195
sodium;2-(dodecylamino)propane-1-sulfonic acid;hydride
CID 173241970
3-(octylamino)butane-1-sulfonic acid
CID 146216450
1-(butylamino)ethanol;hydrochloride
CID 20534159
1-(butylamino)-2-methylsulfonylethane-1,2-diol
CID 174108443
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
N-propan-2-ylbutan-1-amine chloride
CID 19629099

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)ethanesulfonic acid?
The IUPAC name of 1-(butylamino)ethanesulfonic acid (CID 88671365) is 1-(butylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(butylamino)ethanesulfonic acid?
The canonical SMILES for 1-(butylamino)ethanesulfonic acid is CCCCNC(C)S(=O)(=O)O.
What is the InChIKey of 1-(butylamino)ethanesulfonic acid?
The InChIKey is ITSRGPGXNPRDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-3-4-5-7-6(2)11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 1-(butylamino)ethanesulfonic acid?
1-(butylamino)ethanesulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)ethanesulfonic acid is sourced from PubChem (CID 88671365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).