1-isocyanato-N-(oxomethylidene)methanesulfonamide

C3H2N2O4S — CID 88706700

IUPAC1-isocyanato-N-(oxomethylidene)methanesulfonamide
SMILESO=C=NCS(=O)(=O)N=C=O
InChIInChI=1S/C3H2N2O4S/c6-1-4-3-10(8,9)5-2-7/h3H2
InChIKeyMCCAXSQIPPFKGS-UHFFFAOYSA-N
MW162.13 g/mol
LogP-1.05
Rot. Bonds3

About 1-isocyanato-N-(oxomethylidene)methanesulfonamide

1-isocyanato-N-(oxomethylidene)methanesulfonamide (PubChem CID 88706700) has the molecular formula C3H2N2O4S and a molecular weight of 162.13 g/mol. Its IUPAC name is 1-isocyanato-N-(oxomethylidene)methanesulfonamide.

Molecular Properties

Compound Name1-isocyanato-N-(oxomethylidene)methanesulfonamide
PubChem CID88706700
Molecular FormulaC3H2N2O4S
Molecular Weight162.13 g/mol
Exact Mass161.97
IUPAC Name1-isocyanato-N-(oxomethylidene)methanesulfonamide
SMILESO=C=NCS(=O)(=O)N=C=O
InChIInChI=1S/C3H2N2O4S/c6-1-4-3-10(8,9)5-2-7/h3H2
InChIKeyMCCAXSQIPPFKGS-UHFFFAOYSA-N
XLogP-1.05
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.13
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

diethyl(diisocyanato)-λ4-sulfane
CID 87239482
isocyanatomethylsulfonylbenzene
CID 82280040
N-(oxomethylidene)-1-phenylmethanesulfonamide
CID 14850654
chloro-isocyanato-methylidene-oxo-λ6-sulfane
CID 155771839
1,2-diisocyanatoethane;hydrazine
CID 155127889
CID 150210329
CID 150210329
isocyanatomethanol
CID 22134319
2-isocyanatoethanol;isocyanic acid
CID 146464763
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
isocyanatoethane;silane
CID 174792418
diisocyanatomethane;methanediol
CID 91356250
1,15-diisocyanatopentadecane
CID 14454785

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-N-(oxomethylidene)methanesulfonamide?
The IUPAC name of 1-isocyanato-N-(oxomethylidene)methanesulfonamide (CID 88706700) is 1-isocyanato-N-(oxomethylidene)methanesulfonamide.
What is the SMILES notation for 1-isocyanato-N-(oxomethylidene)methanesulfonamide?
The canonical SMILES for 1-isocyanato-N-(oxomethylidene)methanesulfonamide is O=C=NCS(=O)(=O)N=C=O.
What is the InChIKey of 1-isocyanato-N-(oxomethylidene)methanesulfonamide?
The InChIKey is MCCAXSQIPPFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O4S/c6-1-4-3-10(8,9)5-2-7/h3H2.
What are the key properties of 1-isocyanato-N-(oxomethylidene)methanesulfonamide?
1-isocyanato-N-(oxomethylidene)methanesulfonamide has a molecular weight of 162.13 g/mol, XLogP of -1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-N-(oxomethylidene)methanesulfonamide is sourced from PubChem (CID 88706700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).