1-ethoxy-1-oxo-4-(sulfinatoamino)butane

C6H12NO4S- — CID 91294709

IUPAC1-ethoxy-1-oxo-4-(sulfinatoamino)butane
SMILESCCOC(=O)CCCNS(=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-2-11-6(8)4-3-5-7-12(9)10/h7H,2-5H2,1H3,(H,9,10)/p-1
InChIKeyACPRRDXTHVGAQA-UHFFFAOYSA-M
MW194.23 g/mol
LogP-0.29
Rot. Bonds6

About 1-ethoxy-1-oxo-4-(sulfinatoamino)butane

1-ethoxy-1-oxo-4-(sulfinatoamino)butane (PubChem CID 91294709) has the molecular formula C6H12NO4S- and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-ethoxy-1-oxo-4-(sulfinatoamino)butane.

Molecular Properties

Compound Name1-ethoxy-1-oxo-4-(sulfinatoamino)butane
PubChem CID91294709
Molecular FormulaC6H12NO4S-
Molecular Weight194.23 g/mol
Exact Mass194.05
IUPAC Name1-ethoxy-1-oxo-4-(sulfinatoamino)butane
SMILESCCOC(=O)CCCNS(=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-2-11-6(8)4-3-5-7-12(9)10/h7H,2-5H2,1H3,(H,9,10)/p-1
InChIKeyACPRRDXTHVGAQA-UHFFFAOYSA-M
XLogP-0.29
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-aminobutanoate
CID 18614
gamma-Aminobutyric acid ethyl ester
CID 23365
4-Aminobutyrate ethyl hydrochloride
CID 12649661
Ethyl gamma-aminobutyrate hydrochloride
CID 23364
Butyl 4-aminobutanoate
CID 14697327
(4-Methoxy-4-oxobutyl)azanium
CID 1712100
1-Ethyl-4-aminobutanoate
CID 6993906
Ethyl 4-(chloroamino)butanoate
CID 88067879
Ethyl 4-(2,2,2-trifluoroethylsulfamoylamino)butanoate
CID 114811585
Ethyl 4-amino-2-fluorobutanoate
CID 137935805
Propan-2-yl 4-aminobutanoate
CID 12381210
Propyl 4-aminobutanoate
CID 14697326

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-oxo-4-(sulfinatoamino)butane?
The IUPAC name of 1-ethoxy-1-oxo-4-(sulfinatoamino)butane (CID 91294709) is 1-ethoxy-1-oxo-4-(sulfinatoamino)butane.
What is the SMILES notation for 1-ethoxy-1-oxo-4-(sulfinatoamino)butane?
The canonical SMILES for 1-ethoxy-1-oxo-4-(sulfinatoamino)butane is CCOC(=O)CCCNS(=O)[O-].
What is the InChIKey of 1-ethoxy-1-oxo-4-(sulfinatoamino)butane?
The InChIKey is ACPRRDXTHVGAQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S/c1-2-11-6(8)4-3-5-7-12(9)10/h7H,2-5H2,1H3,(H,9,10)/p-1.
What are the key properties of 1-ethoxy-1-oxo-4-(sulfinatoamino)butane?
1-ethoxy-1-oxo-4-(sulfinatoamino)butane has a molecular weight of 194.23 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-oxo-4-(sulfinatoamino)butane is sourced from PubChem (CID 91294709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).