N-(2-isocyanoethyl)methanesulfonamide

C4H8N2O2S — CID 21305064

IUPACN-(2-isocyanoethyl)methanesulfonamide
SMILES[C-]#[N+]CCNS(C)(=O)=O
InChIInChI=1S/C4H8N2O2S/c1-5-3-4-6-9(2,7)8/h6H,3-4H2,2H3
InChIKeyNZDJRBQIJDXNAO-UHFFFAOYSA-N
MW148.19 g/mol
LogP-0.55
Rot. Bonds3

About N-(2-isocyanoethyl)methanesulfonamide

N-(2-isocyanoethyl)methanesulfonamide (PubChem CID 21305064) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is N-(2-isocyanoethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-isocyanoethyl)methanesulfonamide
PubChem CID21305064
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC NameN-(2-isocyanoethyl)methanesulfonamide
SMILES[C-]#[N+]CCNS(C)(=O)=O
InChIInChI=1S/C4H8N2O2S/c1-5-3-4-6-9(2,7)8/h6H,3-4H2,2H3
InChIKeyNZDJRBQIJDXNAO-UHFFFAOYSA-N
XLogP-0.55
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanoethyl)methanesulfonamide?
The IUPAC name of N-(2-isocyanoethyl)methanesulfonamide (CID 21305064) is N-(2-isocyanoethyl)methanesulfonamide.
What is the SMILES notation for N-(2-isocyanoethyl)methanesulfonamide?
The canonical SMILES for N-(2-isocyanoethyl)methanesulfonamide is [C-]#[N+]CCNS(C)(=O)=O.
What is the InChIKey of N-(2-isocyanoethyl)methanesulfonamide?
The InChIKey is NZDJRBQIJDXNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-5-3-4-6-9(2,7)8/h6H,3-4H2,2H3.
What are the key properties of N-(2-isocyanoethyl)methanesulfonamide?
N-(2-isocyanoethyl)methanesulfonamide has a molecular weight of 148.19 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanoethyl)methanesulfonamide is sourced from PubChem (CID 21305064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).