2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid

C9H19NO3S — CID 22483752

IUPAC2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid
SMILESC=C(C)CNC(C)(CC)CS(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-5-9(4,7-14(11,12)13)10-6-8(2)3/h10H,2,5-7H2,1,3-4H3,(H,11,12,13)
InChIKeyQMWOYHWFNDRJAX-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.21
Rot. Bonds6

About 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid

2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid (PubChem CID 22483752) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid
PubChem CID22483752
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid
SMILESC=C(C)CNC(C)(CC)CS(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-5-9(4,7-14(11,12)13)10-6-8(2)3/h10H,2,5-7H2,1,3-4H3,(H,11,12,13)
InChIKeyQMWOYHWFNDRJAX-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid (CID 22483752) is 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid is C=C(C)CNC(C)(CC)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid?
The InChIKey is QMWOYHWFNDRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-5-9(4,7-14(11,12)13)10-6-8(2)3/h10H,2,5-7H2,1,3-4H3,(H,11,12,13).
What are the key properties of 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid?
2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylprop-2-enylamino)butane-1-sulfonic acid is sourced from PubChem (CID 22483752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).