1-O-(cyanoamino) 4-O-sulfino butanedioate

C5H6N2O6S — CID 57273250

IUPAC1-O-(cyanoamino) 4-O-sulfino butanedioate
SMILESN#CNOC(=O)CCC(=O)OS(=O)O
InChIInChI=1S/C5H6N2O6S/c6-3-7-12-4(8)1-2-5(9)13-14(10)11/h7H,1-2H2,(H,10,11)
InChIKeyCJFRAOVWTZVIRI-UHFFFAOYSA-N
MW222.18 g/mol
LogP-1.02
Rot. Bonds5

About 1-O-(cyanoamino) 4-O-sulfino butanedioate

1-O-(cyanoamino) 4-O-sulfino butanedioate (PubChem CID 57273250) has the molecular formula C5H6N2O6S and a molecular weight of 222.18 g/mol. Its IUPAC name is 1-O-(cyanoamino) 4-O-sulfino butanedioate.

Molecular Properties

Compound Name1-O-(cyanoamino) 4-O-sulfino butanedioate
PubChem CID57273250
Molecular FormulaC5H6N2O6S
Molecular Weight222.18 g/mol
Exact Mass221.99
IUPAC Name1-O-(cyanoamino) 4-O-sulfino butanedioate
SMILESN#CNOC(=O)CCC(=O)OS(=O)O
InChIInChI=1S/C5H6N2O6S/c6-3-7-12-4(8)1-2-5(9)13-14(10)11/h7H,1-2H2,(H,10,11)
InChIKeyCJFRAOVWTZVIRI-UHFFFAOYSA-N
XLogP-1.02
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(cyanoamino) 4-O-sulfino butanedioate?
The IUPAC name of 1-O-(cyanoamino) 4-O-sulfino butanedioate (CID 57273250) is 1-O-(cyanoamino) 4-O-sulfino butanedioate.
What is the SMILES notation for 1-O-(cyanoamino) 4-O-sulfino butanedioate?
The canonical SMILES for 1-O-(cyanoamino) 4-O-sulfino butanedioate is N#CNOC(=O)CCC(=O)OS(=O)O.
What is the InChIKey of 1-O-(cyanoamino) 4-O-sulfino butanedioate?
The InChIKey is CJFRAOVWTZVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O6S/c6-3-7-12-4(8)1-2-5(9)13-14(10)11/h7H,1-2H2,(H,10,11).
What are the key properties of 1-O-(cyanoamino) 4-O-sulfino butanedioate?
1-O-(cyanoamino) 4-O-sulfino butanedioate has a molecular weight of 222.18 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyanoamino) 4-O-sulfino butanedioate is sourced from PubChem (CID 57273250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).