methyl 2-(methylideneamino)sulfonylacetate

C4H7NO4S — CID 159429249

IUPACmethyl 2-(methylideneamino)sulfonylacetate
SMILESC=NS(=O)(=O)CC(=O)OC
InChIInChI=1S/C4H7NO4S/c1-5-10(7,8)3-4(6)9-2/h1,3H2,2H3
InChIKeyLQTTVQIADDXKGW-UHFFFAOYSA-N
MW165.17 g/mol
LogP-0.81
Rot. Bonds3

About methyl 2-(methylideneamino)sulfonylacetate

methyl 2-(methylideneamino)sulfonylacetate (PubChem CID 159429249) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is methyl 2-(methylideneamino)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(methylideneamino)sulfonylacetate
PubChem CID159429249
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Namemethyl 2-(methylideneamino)sulfonylacetate
SMILESC=NS(=O)(=O)CC(=O)OC
InChIInChI=1S/C4H7NO4S/c1-5-10(7,8)3-4(6)9-2/h1,3H2,2H3
InChIKeyLQTTVQIADDXKGW-UHFFFAOYSA-N
XLogP-0.81
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-oxoethanesulfonate
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methyl 2-[bromo(dimethyl)-lambda4-sulfanyl]acetate
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methyl 2-(3-methylbutan-2-ylsulfonyl)acetate
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methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
CID 53386603
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 2-(2-methylpropylsulfamoyl)acetate
CID 63928470
methyl 2-(3-aminobutan-2-ylsulfonyl)acetate
CID 64676350
CID 87726616
CID 87726616
methyl propanoate;sulfuryl difluoride
CID 146421317
lithium;hydride;methyl propanoate
CID 174158387

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylideneamino)sulfonylacetate?
The IUPAC name of methyl 2-(methylideneamino)sulfonylacetate (CID 159429249) is methyl 2-(methylideneamino)sulfonylacetate.
What is the SMILES notation for methyl 2-(methylideneamino)sulfonylacetate?
The canonical SMILES for methyl 2-(methylideneamino)sulfonylacetate is C=NS(=O)(=O)CC(=O)OC.
What is the InChIKey of methyl 2-(methylideneamino)sulfonylacetate?
The InChIKey is LQTTVQIADDXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c1-5-10(7,8)3-4(6)9-2/h1,3H2,2H3.
What are the key properties of methyl 2-(methylideneamino)sulfonylacetate?
methyl 2-(methylideneamino)sulfonylacetate has a molecular weight of 165.17 g/mol, XLogP of -0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylideneamino)sulfonylacetate is sourced from PubChem (CID 159429249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).