1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane

C4H7ClNO4S- — CID 91003804

IUPAC1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane
SMILESCCOC(=O)C(Cl)NS(=O)[O-]
InChIInChI=1S/C4H8ClNO4S/c1-2-10-4(7)3(5)6-11(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1
InChIKeyIHZRBLIGWIRCEW-UHFFFAOYSA-M
MW200.62 g/mol
LogP-0.50
Rot. Bonds4

About 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane

1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane (PubChem CID 91003804) has the molecular formula C4H7ClNO4S- and a molecular weight of 200.62 g/mol. Its IUPAC name is 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane.

Molecular Properties

Compound Name1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane
PubChem CID91003804
Molecular FormulaC4H7ClNO4S-
Molecular Weight200.62 g/mol
Exact Mass199.98
IUPAC Name1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane
SMILESCCOC(=O)C(Cl)NS(=O)[O-]
InChIInChI=1S/C4H8ClNO4S/c1-2-10-4(7)3(5)6-11(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1
InChIKeyIHZRBLIGWIRCEW-UHFFFAOYSA-M
XLogP-0.50
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-2-chloroacetate
CID 44557246
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
1-ethoxy-1-oxo-2-(sulfinatoamino)ethane
CID 91224764
3-ethoxy-3-oxopropane-1-sulfinate
CID 57008838
1,3-diethoxy-2-(sulfinatoamino)propane
CID 57419764
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
chloroform;ethyl acetate
CID 173321498
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane?
The IUPAC name of 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane (CID 91003804) is 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane.
What is the SMILES notation for 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane?
The canonical SMILES for 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane is CCOC(=O)C(Cl)NS(=O)[O-].
What is the InChIKey of 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane?
The InChIKey is IHZRBLIGWIRCEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8ClNO4S/c1-2-10-4(7)3(5)6-11(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1.
What are the key properties of 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane?
1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane has a molecular weight of 200.62 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane is sourced from PubChem (CID 91003804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).