methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid

C9H15NO5S2 — CID 87205261

IUPACmethanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid
SMILESCNC(CC(=O)O)c1cccs1.CS(=O)(=O)O
InChIInChI=1S/C8H11NO2S.CH4O3S/c1-9-6(5-8(10)11)7-3-2-4-12-7;1-5(2,3)4/h2-4,6,9H,5H2,1H3,(H,10,11);1H3,(H,2,3,4)
InChIKeyGUIIOGNHIBMBTK-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.99
Rot. Bonds4

About methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid

methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 87205261) has the molecular formula C9H15NO5S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Namemethanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID87205261
Molecular FormulaC9H15NO5S2
Molecular Weight281.36 g/mol
Exact Mass281.04
IUPAC Namemethanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid
SMILESCNC(CC(=O)O)c1cccs1.CS(=O)(=O)O
InChIInChI=1S/C8H11NO2S.CH4O3S/c1-9-6(5-8(10)11)7-3-2-4-12-7;1-5(2,3)4/h2-4,6,9H,5H2,1H3,(H,10,11);1H3,(H,2,3,4)
InChIKeyGUIIOGNHIBMBTK-UHFFFAOYSA-N
XLogP0.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid (CID 87205261) is methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid is CNC(CC(=O)O)c1cccs1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is GUIIOGNHIBMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.CH4O3S/c1-9-6(5-8(10)11)7-3-2-4-12-7;1-5(2,3)4/h2-4,6,9H,5H2,1H3,(H,10,11);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid?
methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 281.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 87205261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).