2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite

C6H14N2O5S — CID 57114459

IUPAC2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite
SMILESCN(CCOS(=O)O)C(=O)NCCO
InChIInChI=1S/C6H14N2O5S/c1-8(3-5-13-14(11)12)6(10)7-2-4-9/h9H,2-5H2,1H3,(H,7,10)(H,11,12)
InChIKeyMQCMAWHLMOTZPW-UHFFFAOYSA-N
MW226.25 g/mol
LogP-1.23
Rot. Bonds6

About 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite

2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite (PubChem CID 57114459) has the molecular formula C6H14N2O5S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite.

Molecular Properties

Compound Name2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite
PubChem CID57114459
Molecular FormulaC6H14N2O5S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite
SMILESCN(CCOS(=O)O)C(=O)NCCO
InChIInChI=1S/C6H14N2O5S/c1-8(3-5-13-14(11)12)6(10)7-2-4-9/h9H,2-5H2,1H3,(H,7,10)(H,11,12)
InChIKeyMQCMAWHLMOTZPW-UHFFFAOYSA-N
XLogP-1.23
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
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-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite?
The IUPAC name of 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite (CID 57114459) is 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite.
What is the SMILES notation for 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite?
The canonical SMILES for 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite is CN(CCOS(=O)O)C(=O)NCCO.
What is the InChIKey of 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite?
The InChIKey is MQCMAWHLMOTZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O5S/c1-8(3-5-13-14(11)12)6(10)7-2-4-9/h9H,2-5H2,1H3,(H,7,10)(H,11,12).
What are the key properties of 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite?
2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite has a molecular weight of 226.25 g/mol, XLogP of -1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethylcarbamoyl(methyl)amino]ethyl hydrogen sulfite is sourced from PubChem (CID 57114459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).