2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid

C9H19NO4S — CID 175591238

IUPAC2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.CC=C(C)C(N)=O
InChIInChI=1S/C5H9NO.C4H10O3S/c1-3-4(2)5(6)7;1-4(2)3-8(5,6)7/h3H,1-2H3,(H2,6,7);4H,3H2,1-2H3,(H,5,6,7)
InChIKeyCMBQDWIYRCESHW-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.97
Rot. Bonds3

About 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid

2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid (PubChem CID 175591238) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid
PubChem CID175591238
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.CC=C(C)C(N)=O
InChIInChI=1S/C5H9NO.C4H10O3S/c1-3-4(2)5(6)7;1-4(2)3-8(5,6)7/h3H,1-2H3,(H2,6,7);4H,3H2,1-2H3,(H,5,6,7)
InChIKeyCMBQDWIYRCESHW-UHFFFAOYSA-N
XLogP0.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
CID 87443837
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
decan-2-amine;2-methylpropane-1-sulfonic acid
CID 161374900
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
2-methylpropane-1-sulfonyl chloride;prop-2-enamide
CID 88653210
bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
CID 175440767
3-bromo-2-methylpropane-1-sulfonic acid
CID 173458122
ethanesulfonic acid;urea
CID 159375044
N-ethyl-2-methyl-N-propan-2-ylbut-2-enamide
CID 123568931

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid (CID 175591238) is 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid is CC(C)CS(=O)(=O)O.CC=C(C)C(N)=O.
What is the InChIKey of 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid?
The InChIKey is CMBQDWIYRCESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C4H10O3S/c1-3-4(2)5(6)7;1-4(2)3-8(5,6)7/h3H,1-2H3,(H2,6,7);4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid?
2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 175591238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).