methyl 2-(2-cyanoethylsulfamoyl)acetate

C6H10N2O4S — CID 62653120

IUPACmethyl 2-(2-cyanoethylsulfamoyl)acetate
SMILESCOC(=O)CS(=O)(=O)NCCC#N
InChIInChI=1S/C6H10N2O4S/c1-12-6(9)5-13(10,11)8-4-2-3-7/h8H,2,4-5H2,1H3
InChIKeyWHIBQNYHVQNEPC-UHFFFAOYSA-N
MW206.22 g/mol
LogP-1.01
Rot. Bonds5

About methyl 2-(2-cyanoethylsulfamoyl)acetate

methyl 2-(2-cyanoethylsulfamoyl)acetate (PubChem CID 62653120) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is methyl 2-(2-cyanoethylsulfamoyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyanoethylsulfamoyl)acetate
PubChem CID62653120
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Namemethyl 2-(2-cyanoethylsulfamoyl)acetate
SMILESCOC(=O)CS(=O)(=O)NCCC#N
InChIInChI=1S/C6H10N2O4S/c1-12-6(9)5-13(10,11)8-4-2-3-7/h8H,2,4-5H2,1H3
InChIKeyWHIBQNYHVQNEPC-UHFFFAOYSA-N
XLogP-1.01
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanoethylsulfamoyl)acetate?
The IUPAC name of methyl 2-(2-cyanoethylsulfamoyl)acetate (CID 62653120) is methyl 2-(2-cyanoethylsulfamoyl)acetate.
What is the SMILES notation for methyl 2-(2-cyanoethylsulfamoyl)acetate?
The canonical SMILES for methyl 2-(2-cyanoethylsulfamoyl)acetate is COC(=O)CS(=O)(=O)NCCC#N.
What is the InChIKey of methyl 2-(2-cyanoethylsulfamoyl)acetate?
The InChIKey is WHIBQNYHVQNEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-12-6(9)5-13(10,11)8-4-2-3-7/h8H,2,4-5H2,1H3.
What are the key properties of methyl 2-(2-cyanoethylsulfamoyl)acetate?
methyl 2-(2-cyanoethylsulfamoyl)acetate has a molecular weight of 206.22 g/mol, XLogP of -1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanoethylsulfamoyl)acetate is sourced from PubChem (CID 62653120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).