1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane

C7H14NO4S- — CID 138658689

IUPAC1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane
SMILESCCOC(=O)CCCN(C)S(=O)[O-]
InChIInChI=1S/C7H15NO4S/c1-3-12-7(9)5-4-6-8(2)13(10)11/h3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyURRHZHYAYAAMOG-UHFFFAOYSA-M
MW208.26 g/mol
LogP0.06
Rot. Bonds6

About 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane

1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane (PubChem CID 138658689) has the molecular formula C7H14NO4S- and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane.

Molecular Properties

Compound Name1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane
PubChem CID138658689
Molecular FormulaC7H14NO4S-
Molecular Weight208.26 g/mol
Exact Mass208.06
IUPAC Name1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane
SMILESCCOC(=O)CCCN(C)S(=O)[O-]
InChIInChI=1S/C7H15NO4S/c1-3-12-7(9)5-4-6-8(2)13(10)11/h3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyURRHZHYAYAAMOG-UHFFFAOYSA-M
XLogP0.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-thionitrosobutanoate
CID 59463469
Propyl 4-thionitrosobutanoate;hydrochloride
CID 118982026
1-Acetyloxy-4-[ethyl(sulfinato)amino]butane
CID 174673293
1-Acetyloxy-4-[methyl(sulfinato)amino]butane
CID 174684920
2,2-Dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane
CID 174684991
Propyl 4-thionitrosobutanoate
CID 54249082
Methyl 4-[[butyl(methyl)sulfamoyl]-methylamino]butanoate
CID 54942530
Methyl 4-[dimethylsulfamoyl(methyl)amino]butanoate
CID 55028428
Methyl 4-[methyl(sulfamoyl)amino]butanoate
CID 60729454
Methyl 4-[chlorosulfonyl(methyl)amino]butanoate
CID 61600397
1-Ethoxy-4-[methyl(sulfino)amino]-1-oxobutane
CID 138658690
1-Acetyloxy-4-[methyl(sulfino)amino]butane
CID 174684921

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane?
The IUPAC name of 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane (CID 138658689) is 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane.
What is the SMILES notation for 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane?
The canonical SMILES for 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane is CCOC(=O)CCCN(C)S(=O)[O-].
What is the InChIKey of 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane?
The InChIKey is URRHZHYAYAAMOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S/c1-3-12-7(9)5-4-6-8(2)13(10)11/h3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane?
1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane has a molecular weight of 208.26 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane is sourced from PubChem (CID 138658689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).