1-(methylamino)ethane-1,2-disulfonic acid

C3H9NO6S2 — CID 151957094

IUPAC1-(methylamino)ethane-1,2-disulfonic acid
SMILESCNC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H9NO6S2/c1-4-3(12(8,9)10)2-11(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyTXWFHIMSUKEKCW-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.69
Rot. Bonds4

About 1-(methylamino)ethane-1,2-disulfonic acid

1-(methylamino)ethane-1,2-disulfonic acid (PubChem CID 151957094) has the molecular formula C3H9NO6S2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(methylamino)ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1-(methylamino)ethane-1,2-disulfonic acid
PubChem CID151957094
Molecular FormulaC3H9NO6S2
Molecular Weight219.24 g/mol
Exact Mass218.99
IUPAC Name1-(methylamino)ethane-1,2-disulfonic acid
SMILESCNC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H9NO6S2/c1-4-3(12(8,9)10)2-11(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyTXWFHIMSUKEKCW-UHFFFAOYSA-N
XLogP-1.69
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Methyltaurine
CID 7882
CID 6994586
CID 6994586
Thiosulfuric acid (H2S2O3), S-(2-(methylamino)ethyl) ester
CID 70472
Ethanesulfonic acid, 2-(ethylamino)-
CID 10176225
Ethanesulfonic acid, 2-(methylamino)-, ion(1-)
CID 22500965
Di(2-sulfoethyl)amine
CID 6453705
Methylaminoathansulfosaure
CID 18457603
Methylaminopropane sulfonic acid
CID 22450813
Dimethyl-(3-sulfopropyl) ammonium hydroxide
CID 129850069
Disodium 1,1'-iminobis(ethanesulphonate)
CID 44151000
N-(hydroxysulfonothioylmethyl)ethanamine
CID 54230974
N-methyltaurine sulfonamide
CID 129727144

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)ethane-1,2-disulfonic acid?
The IUPAC name of 1-(methylamino)ethane-1,2-disulfonic acid (CID 151957094) is 1-(methylamino)ethane-1,2-disulfonic acid.
What is the SMILES notation for 1-(methylamino)ethane-1,2-disulfonic acid?
The canonical SMILES for 1-(methylamino)ethane-1,2-disulfonic acid is CNC(CS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(methylamino)ethane-1,2-disulfonic acid?
The InChIKey is TXWFHIMSUKEKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO6S2/c1-4-3(12(8,9)10)2-11(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)(H,8,9,10).
What are the key properties of 1-(methylamino)ethane-1,2-disulfonic acid?
1-(methylamino)ethane-1,2-disulfonic acid has a molecular weight of 219.24 g/mol, XLogP of -1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)ethane-1,2-disulfonic acid is sourced from PubChem (CID 151957094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).