methylimino(oxo)methane;methyl methanesulfonate

C4H9NO4S — CID 87841952

IUPACmethylimino(oxo)methane;methyl methanesulfonate
SMILESCN=C=O.COS(C)(=O)=O
InChIInChI=1S/C2H3NO.C2H6O3S/c1-3-2-4;1-5-6(2,3)4/h1H3;1-2H3
InChIKeyYBQOKLHJZCZUGG-UHFFFAOYSA-N
MW167.19 g/mol
LogP-0.46
Rot. Bonds1

About methylimino(oxo)methane;methyl methanesulfonate

methylimino(oxo)methane;methyl methanesulfonate (PubChem CID 87841952) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is methylimino(oxo)methane;methyl methanesulfonate.

Molecular Properties

Compound Namemethylimino(oxo)methane;methyl methanesulfonate
PubChem CID87841952
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Namemethylimino(oxo)methane;methyl methanesulfonate
SMILESCN=C=O.COS(C)(=O)=O
InChIInChI=1S/C2H3NO.C2H6O3S/c1-3-2-4;1-5-6(2,3)4/h1H3;1-2H3
InChIKeyYBQOKLHJZCZUGG-UHFFFAOYSA-N
XLogP-0.46
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.46
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

butane;methyl methanesulfonate
CID 174496202
dimethoxy(methyl)silane;methylimino(oxo)methane
CID 159174466
ethane;methanesulfonamide;methyl methanesulfonate;methylsulfanyloxymethane
CID 91045448
butane-1,4-diol;methyl methanesulfonate
CID 175275162
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333
1-isocyanatoethyl methanesulfonate
CID 57315486
bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane
CID 175397862
chlorosulfonyloxymethane;isocyanic acid
CID 172863674
2-(2-methoxyethoxy)ethyl methanesulfonate
CID 3815654
methyl methanesulfonate;methyl propanoate
CID 174856082
methyl 2-methylsulfonyloxyethanesulfonate
CID 170321655
CID 142697665
CID 142697665

Frequently Asked Questions

What is the IUPAC name of methylimino(oxo)methane;methyl methanesulfonate?
The IUPAC name of methylimino(oxo)methane;methyl methanesulfonate (CID 87841952) is methylimino(oxo)methane;methyl methanesulfonate.
What is the SMILES notation for methylimino(oxo)methane;methyl methanesulfonate?
The canonical SMILES for methylimino(oxo)methane;methyl methanesulfonate is CN=C=O.COS(C)(=O)=O.
What is the InChIKey of methylimino(oxo)methane;methyl methanesulfonate?
The InChIKey is YBQOKLHJZCZUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO.C2H6O3S/c1-3-2-4;1-5-6(2,3)4/h1H3;1-2H3.
What are the key properties of methylimino(oxo)methane;methyl methanesulfonate?
methylimino(oxo)methane;methyl methanesulfonate has a molecular weight of 167.19 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino(oxo)methane;methyl methanesulfonate is sourced from PubChem (CID 87841952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).