N-cyano-2-methylsulfonylpropanamide

C5H8N2O3S — CID 104520389

IUPACN-cyano-2-methylsulfonylpropanamide
SMILESCC(C(=O)NC#N)S(C)(=O)=O
InChIInChI=1S/C5H8N2O3S/c1-4(11(2,9)10)5(8)7-3-6/h4H,1-2H3,(H,7,8)
InChIKeyRYUVVGWNRXXNGA-UHFFFAOYSA-N
MW176.20 g/mol
LogP-0.98
Rot. Bonds2

About N-cyano-2-methylsulfonylpropanamide

N-cyano-2-methylsulfonylpropanamide (PubChem CID 104520389) has the molecular formula C5H8N2O3S and a molecular weight of 176.20 g/mol. Its IUPAC name is N-cyano-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-cyano-2-methylsulfonylpropanamide
PubChem CID104520389
Molecular FormulaC5H8N2O3S
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC NameN-cyano-2-methylsulfonylpropanamide
SMILESCC(C(=O)NC#N)S(C)(=O)=O
InChIInChI=1S/C5H8N2O3S/c1-4(11(2,9)10)5(8)7-3-6/h4H,1-2H3,(H,7,8)
InChIKeyRYUVVGWNRXXNGA-UHFFFAOYSA-N
XLogP-0.98
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 5-0.98
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-methylsulfonylpropanamide?
The IUPAC name of N-cyano-2-methylsulfonylpropanamide (CID 104520389) is N-cyano-2-methylsulfonylpropanamide.
What is the SMILES notation for N-cyano-2-methylsulfonylpropanamide?
The canonical SMILES for N-cyano-2-methylsulfonylpropanamide is CC(C(=O)NC#N)S(C)(=O)=O.
What is the InChIKey of N-cyano-2-methylsulfonylpropanamide?
The InChIKey is RYUVVGWNRXXNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3S/c1-4(11(2,9)10)5(8)7-3-6/h4H,1-2H3,(H,7,8).
What are the key properties of N-cyano-2-methylsulfonylpropanamide?
N-cyano-2-methylsulfonylpropanamide has a molecular weight of 176.20 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).