N-cyano-2-methylsulfonylacetamide

C4H6N2O3S — CID 79194963

IUPACN-cyano-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NC#N
InChIInChI=1S/C4H6N2O3S/c1-10(8,9)2-4(7)6-3-5/h2H2,1H3,(H,6,7)
InChIKeyUTBWFWFRUQZVCM-UHFFFAOYSA-N
MW162.17 g/mol
LogP-1.37
Rot. Bonds2

About N-cyano-2-methylsulfonylacetamide

N-cyano-2-methylsulfonylacetamide (PubChem CID 79194963) has the molecular formula C4H6N2O3S and a molecular weight of 162.17 g/mol. Its IUPAC name is N-cyano-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-cyano-2-methylsulfonylacetamide
PubChem CID79194963
Molecular FormulaC4H6N2O3S
Molecular Weight162.17 g/mol
Exact Mass162.01
IUPAC NameN-cyano-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NC#N
InChIInChI=1S/C4H6N2O3S/c1-10(8,9)2-4(7)6-3-5/h2H2,1H3,(H,6,7)
InChIKeyUTBWFWFRUQZVCM-UHFFFAOYSA-N
XLogP-1.37
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-methylsulfonylacetamide?
The IUPAC name of N-cyano-2-methylsulfonylacetamide (CID 79194963) is N-cyano-2-methylsulfonylacetamide.
What is the SMILES notation for N-cyano-2-methylsulfonylacetamide?
The canonical SMILES for N-cyano-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NC#N.
What is the InChIKey of N-cyano-2-methylsulfonylacetamide?
The InChIKey is UTBWFWFRUQZVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S/c1-10(8,9)2-4(7)6-3-5/h2H2,1H3,(H,6,7).
What are the key properties of N-cyano-2-methylsulfonylacetamide?
N-cyano-2-methylsulfonylacetamide has a molecular weight of 162.17 g/mol, XLogP of -1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-methylsulfonylacetamide is sourced from PubChem (CID 79194963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).