1,2-bis(methylamino)ethanesulfonic acid

C4H12N2O3S — CID 141250999

IUPAC1,2-bis(methylamino)ethanesulfonic acid
SMILESCNCC(NC)S(=O)(=O)O
InChIInChI=1S/C4H12N2O3S/c1-5-3-4(6-2)10(7,8)9/h4-6H,3H2,1-2H3,(H,7,8,9)
InChIKeyHUQMQQVETSFQPQ-UHFFFAOYSA-N
MW168.22 g/mol
LogP-1.36
Rot. Bonds4

About 1,2-bis(methylamino)ethanesulfonic acid

1,2-bis(methylamino)ethanesulfonic acid (PubChem CID 141250999) has the molecular formula C4H12N2O3S and a molecular weight of 168.22 g/mol. Its IUPAC name is 1,2-bis(methylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1,2-bis(methylamino)ethanesulfonic acid
PubChem CID141250999
Molecular FormulaC4H12N2O3S
Molecular Weight168.22 g/mol
Exact Mass168.06
IUPAC Name1,2-bis(methylamino)ethanesulfonic acid
SMILESCNCC(NC)S(=O)(=O)O
InChIInChI=1S/C4H12N2O3S/c1-5-3-4(6-2)10(7,8)9/h4-6H,3H2,1-2H3,(H,7,8,9)
InChIKeyHUQMQQVETSFQPQ-UHFFFAOYSA-N
XLogP-1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;1-(methylamino)propane-2-sulfonic acid
CID 174188529
1-(methylamino)propan-2-ol;methyl hydrogen sulfate
CID 175742512
methanesulfonic acid;stibane
CID 173129060
1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
1-hydrazinylpropane-1-sulfonic acid
CID 15566458
(2S,3S)-1,4-bis(methylamino)butane-2,3-diol
CID 100939749
2-ethylsulfonyl-N-methylbutan-1-amine
CID 117037840
2-(ethylamino)ethane-1,1-disulfonic acid
CID 154166868
CID 160940736
CID 160940736
N-methylpropan-1-amine;sulfuric acid
CID 159819552
methanesulfonic acid;methanetriol
CID 174918384
fluoromethanesulfonic acid;methanesulfonic acid
CID 87286738

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(methylamino)ethanesulfonic acid?
The IUPAC name of 1,2-bis(methylamino)ethanesulfonic acid (CID 141250999) is 1,2-bis(methylamino)ethanesulfonic acid.
What is the SMILES notation for 1,2-bis(methylamino)ethanesulfonic acid?
The canonical SMILES for 1,2-bis(methylamino)ethanesulfonic acid is CNCC(NC)S(=O)(=O)O.
What is the InChIKey of 1,2-bis(methylamino)ethanesulfonic acid?
The InChIKey is HUQMQQVETSFQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O3S/c1-5-3-4(6-2)10(7,8)9/h4-6H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 1,2-bis(methylamino)ethanesulfonic acid?
1,2-bis(methylamino)ethanesulfonic acid has a molecular weight of 168.22 g/mol, XLogP of -1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(methylamino)ethanesulfonic acid is sourced from PubChem (CID 141250999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).