2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite

C5H12N2O4S — CID 57057527

IUPAC2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite
SMILESCN(CCOS(=O)O)CC(N)=O
InChIInChI=1S/C5H12N2O4S/c1-7(4-5(6)8)2-3-11-12(9)10/h2-4H2,1H3,(H2,6,8)(H,9,10)
InChIKeyKLYRETZHCPIWSX-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.44
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite

2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite (PubChem CID 57057527) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite
PubChem CID57057527
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite
SMILESCN(CCOS(=O)O)CC(N)=O
InChIInChI=1S/C5H12N2O4S/c1-7(4-5(6)8)2-3-11-12(9)10/h2-4H2,1H3,(H2,6,8)(H,9,10)
InChIKeyKLYRETZHCPIWSX-UHFFFAOYSA-N
XLogP-1.44
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite (CID 57057527) is 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite is CN(CCOS(=O)O)CC(N)=O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite?
The InChIKey is KLYRETZHCPIWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S/c1-7(4-5(6)8)2-3-11-12(9)10/h2-4H2,1H3,(H2,6,8)(H,9,10).
What are the key properties of 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite?
2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite has a molecular weight of 196.23 g/mol, XLogP of -1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-methylamino]ethyl hydrogen sulfite is sourced from PubChem (CID 57057527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).