[1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite

C7H14NO5S- — CID 174377919

IUPAC[1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite
SMILESCCOC(=O)CC(OS(=O)[O-])N(C)C
InChIInChI=1S/C7H15NO5S/c1-4-12-7(9)5-6(8(2)3)13-14(10)11/h6H,4-5H2,1-3H3,(H,10,11)/p-1
InChIKeyPJBTYWHTVHQFRT-UHFFFAOYSA-M
MW224.26 g/mol
LogP-0.36
Rot. Bonds6

About [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite

[1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite (PubChem CID 174377919) has the molecular formula C7H14NO5S- and a molecular weight of 224.26 g/mol. Its IUPAC name is [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite.

Molecular Properties

Compound Name[1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite
PubChem CID174377919
Molecular FormulaC7H14NO5S-
Molecular Weight224.26 g/mol
Exact Mass224.06
IUPAC Name[1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite
SMILESCCOC(=O)CC(OS(=O)[O-])N(C)C
InChIInChI=1S/C7H15NO5S/c1-4-12-7(9)5-6(8(2)3)13-14(10)11/h6H,4-5H2,1-3H3,(H,10,11)/p-1
InChIKeyPJBTYWHTVHQFRT-UHFFFAOYSA-M
XLogP-0.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
1-ethoxy-1-oxo-2-(sulfinatoamino)ethane
CID 91224764
(4-ethoxy-4-oxobutanoyl) sulfite
CID 174879639
3-methylbutanoyl sulfite
CID 91281137
ethyl 3-sulfinooxybutanoate
CID 90802257
3-ethoxy-3-oxopropane-1-sulfinate
CID 57008838
ethyl 3-[hydroxy(oxido)amino]propanoate
CID 163126069
ethyl 3-[bis(3-methylbutyl)amino]butanoate
CID 107870305
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
alumane;ethyl propanoate
CID 174257559

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite?
The IUPAC name of [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite (CID 174377919) is [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite.
What is the SMILES notation for [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite?
The canonical SMILES for [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite is CCOC(=O)CC(OS(=O)[O-])N(C)C.
What is the InChIKey of [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite?
The InChIKey is PJBTYWHTVHQFRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO5S/c1-4-12-7(9)5-6(8(2)3)13-14(10)11/h6H,4-5H2,1-3H3,(H,10,11)/p-1.
What are the key properties of [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite?
[1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite has a molecular weight of 224.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-ethoxy-3-oxopropyl] sulfite is sourced from PubChem (CID 174377919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).