methane;2-(methylamino)ethanesulfonic acid

C4H13NO3S — CID 160562467

IUPACmethane;2-(methylamino)ethanesulfonic acid
SMILESC.CNCCS(=O)(=O)O
InChIInChI=1S/C3H9NO3S.CH4/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);1H4
InChIKeyQZMNQWMCCNVBGG-UHFFFAOYSA-N
MW155.22 g/mol
LogP-0.27
Rot. Bonds3

About methane;2-(methylamino)ethanesulfonic acid

methane;2-(methylamino)ethanesulfonic acid (PubChem CID 160562467) has the molecular formula C4H13NO3S and a molecular weight of 155.22 g/mol. Its IUPAC name is methane;2-(methylamino)ethanesulfonic acid.

Molecular Properties

Compound Namemethane;2-(methylamino)ethanesulfonic acid
PubChem CID160562467
Molecular FormulaC4H13NO3S
Molecular Weight155.22 g/mol
Exact Mass155.06
IUPAC Namemethane;2-(methylamino)ethanesulfonic acid
SMILESC.CNCCS(=O)(=O)O
InChIInChI=1S/C3H9NO3S.CH4/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);1H4
InChIKeyQZMNQWMCCNVBGG-UHFFFAOYSA-N
XLogP-0.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;2-(methylamino)ethanesulfonic acid?
The IUPAC name of methane;2-(methylamino)ethanesulfonic acid (CID 160562467) is methane;2-(methylamino)ethanesulfonic acid.
What is the SMILES notation for methane;2-(methylamino)ethanesulfonic acid?
The canonical SMILES for methane;2-(methylamino)ethanesulfonic acid is C.CNCCS(=O)(=O)O.
What is the InChIKey of methane;2-(methylamino)ethanesulfonic acid?
The InChIKey is QZMNQWMCCNVBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S.CH4/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);1H4.
What are the key properties of methane;2-(methylamino)ethanesulfonic acid?
methane;2-(methylamino)ethanesulfonic acid has a molecular weight of 155.22 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(methylamino)ethanesulfonic acid is sourced from PubChem (CID 160562467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).