propan-2-yl 2-(methylamino)ethanesulfonate

C6H15NO3S — CID 147127281

IUPACpropan-2-yl 2-(methylamino)ethanesulfonate
SMILESCNCCS(=O)(=O)OC(C)C
InChIInChI=1S/C6H15NO3S/c1-6(2)10-11(8,9)5-4-7-3/h6-7H,4-5H2,1-3H3
InChIKeyBPNKSQYGQDKTJC-UHFFFAOYSA-N
MW181.26 g/mol
LogP-0.04
Rot. Bonds5

About propan-2-yl 2-(methylamino)ethanesulfonate

propan-2-yl 2-(methylamino)ethanesulfonate (PubChem CID 147127281) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is propan-2-yl 2-(methylamino)ethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-(methylamino)ethanesulfonate
PubChem CID147127281
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Namepropan-2-yl 2-(methylamino)ethanesulfonate
SMILESCNCCS(=O)(=O)OC(C)C
InChIInChI=1S/C6H15NO3S/c1-6(2)10-11(8,9)5-4-7-3/h6-7H,4-5H2,1-3H3
InChIKeyBPNKSQYGQDKTJC-UHFFFAOYSA-N
XLogP-0.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
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 propan-2-yl 2-(methylamino)ethanesulfonate?
The IUPAC name of propan-2-yl 2-(methylamino)ethanesulfonate (CID 147127281) is propan-2-yl 2-(methylamino)ethanesulfonate.
What is the SMILES notation for propan-2-yl 2-(methylamino)ethanesulfonate?
The canonical SMILES for propan-2-yl 2-(methylamino)ethanesulfonate is CNCCS(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(methylamino)ethanesulfonate?
The InChIKey is BPNKSQYGQDKTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2)10-11(8,9)5-4-7-3/h6-7H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 2-(methylamino)ethanesulfonate?
propan-2-yl 2-(methylamino)ethanesulfonate has a molecular weight of 181.26 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(methylamino)ethanesulfonate is sourced from PubChem (CID 147127281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).