1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid

C6H14N2O4S — CID 174305594

IUPAC1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid
SMILESCCC(C(=O)NN(C)C)S(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c1-4-5(13(10,11)12)6(9)7-8(2)3/h5H,4H2,1-3H3,(H,7,9)(H,10,11,12)
InChIKeyHHPULBYFOGOWSS-UHFFFAOYSA-N
MW210.25 g/mol
LogP-0.75
Rot. Bonds4

About 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid

1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid (PubChem CID 174305594) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid
PubChem CID174305594
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid
SMILESCCC(C(=O)NN(C)C)S(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c1-4-5(13(10,11)12)6(9)7-8(2)3/h5H,4H2,1-3H3,(H,7,9)(H,10,11,12)
InChIKeyHHPULBYFOGOWSS-UHFFFAOYSA-N
XLogP-0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585
2-oxo-3-sulfopentanoic acid
CID 151903506
(2S,3S)-2-amino-N',N',3-trimethylpentanehydrazide
CID 83021185
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
N-ethyl-N-methylethanamine;methanesulfonic acid
CID 121235737
4-oxononane-3-sulfonic acid
CID 174768626
N',N',2,3-tetramethylbutanehydrazide
CID 20658367
1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid
CID 142553634
3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
CID 88830332
1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
CID 22081134
4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
CID 173100332
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid (CID 174305594) is 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid is CCC(C(=O)NN(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid?
The InChIKey is HHPULBYFOGOWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S/c1-4-5(13(10,11)12)6(9)7-8(2)3/h5H,4H2,1-3H3,(H,7,9)(H,10,11,12).
What are the key properties of 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid?
1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 174305594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).