methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate

C7H17NO3S — CID 86089126

IUPACmethyl 2-[methyl(propan-2-yl)amino]ethanesulfonate
SMILESCOS(=O)(=O)CCN(C)C(C)C
InChIInChI=1S/C7H17NO3S/c1-7(2)8(3)5-6-12(9,10)11-4/h7H,5-6H2,1-4H3
InChIKeyHHSDVNMKEWLPQQ-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.30
Rot. Bonds5

About methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate

methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate (PubChem CID 86089126) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[methyl(propan-2-yl)amino]ethanesulfonate
PubChem CID86089126
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Namemethyl 2-[methyl(propan-2-yl)amino]ethanesulfonate
SMILESCOS(=O)(=O)CCN(C)C(C)C
InChIInChI=1S/C7H17NO3S/c1-7(2)8(3)5-6-12(9,10)11-4/h7H,5-6H2,1-4H3
InChIKeyHHSDVNMKEWLPQQ-UHFFFAOYSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate?
The IUPAC name of methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate (CID 86089126) is methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate?
The canonical SMILES for methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate is COS(=O)(=O)CCN(C)C(C)C.
What is the InChIKey of methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate?
The InChIKey is HHSDVNMKEWLPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2)8(3)5-6-12(9,10)11-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate?
methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(propan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 86089126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).