1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid

C5H8N2O4S — CID 123737654

IUPAC1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid
SMILESN#CC(C(=O)NCCO)S(=O)O
InChIInChI=1S/C5H8N2O4S/c6-3-4(12(10)11)5(9)7-1-2-8/h4,8H,1-2H2,(H,7,9)(H,10,11)
InChIKeyCOBQDYYFKXYLEJ-UHFFFAOYSA-N
MW192.20 g/mol
LogP-1.79
Rot. Bonds4

About 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid

1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid (PubChem CID 123737654) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid
PubChem CID123737654
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid
SMILESN#CC(C(=O)NCCO)S(=O)O
InChIInChI=1S/C5H8N2O4S/c6-3-4(12(10)11)5(9)7-1-2-8/h4,8H,1-2H2,(H,7,9)(H,10,11)
InChIKeyCOBQDYYFKXYLEJ-UHFFFAOYSA-N
XLogP-1.79
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-1.79
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 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid?
The IUPAC name of 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid (CID 123737654) is 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid.
What is the SMILES notation for 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid?
The canonical SMILES for 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid is N#CC(C(=O)NCCO)S(=O)O.
What is the InChIKey of 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid?
The InChIKey is COBQDYYFKXYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c6-3-4(12(10)11)5(9)7-1-2-8/h4,8H,1-2H2,(H,7,9)(H,10,11).
What are the key properties of 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid?
1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid has a molecular weight of 192.20 g/mol, XLogP of -1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid is sourced from PubChem (CID 123737654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).