2-methylsulfonylacetyl cyanide

C4H5NO3S — CID 166769140

IUPAC2-methylsulfonylacetyl cyanide
SMILESCS(=O)(=O)CC(=O)C#N
InChIInChI=1S/C4H5NO3S/c1-9(7,8)3-4(6)2-5/h3H2,1H3
InChIKeyOQHNZNYIHKREGV-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.88
Rot. Bonds2

About 2-methylsulfonylacetyl cyanide

2-methylsulfonylacetyl cyanide (PubChem CID 166769140) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 2-methylsulfonylacetyl cyanide.

Molecular Properties

Compound Name2-methylsulfonylacetyl cyanide
PubChem CID166769140
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name2-methylsulfonylacetyl cyanide
SMILESCS(=O)(=O)CC(=O)C#N
InChIInChI=1S/C4H5NO3S/c1-9(7,8)3-4(6)2-5/h3H2,1H3
InChIKeyOQHNZNYIHKREGV-UHFFFAOYSA-N
XLogP-0.88
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylacetyl cyanide?
The IUPAC name of 2-methylsulfonylacetyl cyanide (CID 166769140) is 2-methylsulfonylacetyl cyanide.
What is the SMILES notation for 2-methylsulfonylacetyl cyanide?
The canonical SMILES for 2-methylsulfonylacetyl cyanide is CS(=O)(=O)CC(=O)C#N.
What is the InChIKey of 2-methylsulfonylacetyl cyanide?
The InChIKey is OQHNZNYIHKREGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c1-9(7,8)3-4(6)2-5/h3H2,1H3.
What are the key properties of 2-methylsulfonylacetyl cyanide?
2-methylsulfonylacetyl cyanide has a molecular weight of 147.16 g/mol, XLogP of -0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylacetyl cyanide is sourced from PubChem (CID 166769140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).