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

C7H15NO4S — CID 138658690

IUPAC1-ethoxy-4-[methyl(sulfino)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)
InChIKeyURRHZHYAYAAMOG-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.40
Rot. Bonds6

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

1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane (PubChem CID 138658690) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane.

Molecular Properties

Compound Name1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane
PubChem CID138658690
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name1-ethoxy-4-[methyl(sulfino)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)
InChIKeyURRHZHYAYAAMOG-UHFFFAOYSA-N
XLogP0.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-4-[methyl(sulfinato)amino]-1-oxobutane
CID 138658689
1-Acetyloxy-4-[methyl(sulfinato)amino]butane
CID 174684920
Methyl 4-[chlorosulfonyl(methyl)amino]butanoate
CID 61600397
4-[Methyl(sulfino)amino]butanoic acid
CID 134606558
1-Acetyloxy-4-[ethyl(sulfino)amino]butane
CID 174673294
1-Acetyloxy-4-[methyl(sulfino)amino]butane
CID 174684921
2,2-Dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane
CID 174684992

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane?
The IUPAC name of 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane (CID 138658690) is 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane.
What is the SMILES notation for 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane?
The canonical SMILES for 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane is CCOC(=O)CCCN(C)S(=O)O.
What is the InChIKey of 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane?
The InChIKey is URRHZHYAYAAMOG-UHFFFAOYSA-N. 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).
What are the key properties of 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane?
1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane has a molecular weight of 209.27 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[methyl(sulfino)amino]-1-oxobutane is sourced from PubChem (CID 138658690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).