2-(methylamino)ethyl methanesulfonate

C4H11NO3S — CID 59562172

IUPAC2-(methylamino)ethyl methanesulfonate
SMILESCNCCOS(C)(=O)=O
InChIInChI=1S/C4H11NO3S/c1-5-3-4-8-9(2,6)7/h5H,3-4H2,1-2H3
InChIKeyGWSPYRJSKCWHSW-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.82
Rot. Bonds4

About 2-(methylamino)ethyl methanesulfonate

2-(methylamino)ethyl methanesulfonate (PubChem CID 59562172) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 2-(methylamino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(methylamino)ethyl methanesulfonate
PubChem CID59562172
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name2-(methylamino)ethyl methanesulfonate
SMILESCNCCOS(C)(=O)=O
InChIInChI=1S/C4H11NO3S/c1-5-3-4-8-9(2,6)7/h5H,3-4H2,1-2H3
InChIKeyGWSPYRJSKCWHSW-UHFFFAOYSA-N
XLogP-0.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl methanesulfonate?
The IUPAC name of 2-(methylamino)ethyl methanesulfonate (CID 59562172) is 2-(methylamino)ethyl methanesulfonate.
What is the SMILES notation for 2-(methylamino)ethyl methanesulfonate?
The canonical SMILES for 2-(methylamino)ethyl methanesulfonate is CNCCOS(C)(=O)=O.
What is the InChIKey of 2-(methylamino)ethyl methanesulfonate?
The InChIKey is GWSPYRJSKCWHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-5-3-4-8-9(2,6)7/h5H,3-4H2,1-2H3.
What are the key properties of 2-(methylamino)ethyl methanesulfonate?
2-(methylamino)ethyl methanesulfonate has a molecular weight of 153.20 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl methanesulfonate is sourced from PubChem (CID 59562172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).