1-methoxy-1-oxo-4-(sulfinoamino)butane

C5H11NO4S — CID 91541701

IUPAC1-methoxy-1-oxo-4-(sulfinoamino)butane
SMILESCOC(=O)CCCNS(=O)O
InChIInChI=1S/C5H11NO4S/c1-10-5(7)3-2-4-6-11(8)9/h6H,2-4H2,1H3,(H,8,9)
InChIKeyFKQPDMATWKGVDL-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.33
Rot. Bonds5

About 1-methoxy-1-oxo-4-(sulfinoamino)butane

1-methoxy-1-oxo-4-(sulfinoamino)butane (PubChem CID 91541701) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 1-methoxy-1-oxo-4-(sulfinoamino)butane.

Molecular Properties

Compound Name1-methoxy-1-oxo-4-(sulfinoamino)butane
PubChem CID91541701
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name1-methoxy-1-oxo-4-(sulfinoamino)butane
SMILESCOC(=O)CCCNS(=O)O
InChIInChI=1S/C5H11NO4S/c1-10-5(7)3-2-4-6-11(8)9/h6H,2-4H2,1H3,(H,8,9)
InChIKeyFKQPDMATWKGVDL-UHFFFAOYSA-N
XLogP-0.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(4-Methoxy-4-oxobutyl)azanium
CID 1712100
4-(Sulfoamino)butanoic acid
CID 71349511
1-Hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 57148276
4-(Sulfinoamino)butanoic acid
CID 57148277
Methyl 4-(sulfanylamino)butanoate
CID 59695415
CID 59828578
CID 59828578
(4-Methoxy-4-oxobutyl)sulfamic acid
CID 87376830
4-Aminobutaneperoxoic acid;sulfuric acid
CID 88435211
1-Ethoxy-1-oxo-4-(sulfinatoamino)butane
CID 91294709
1-Methoxy-1-oxo-4-(sulfinatoamino)butane
CID 91541700
4-Aminobutanoic acid;methyl acetate
CID 142513534

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxo-4-(sulfinoamino)butane?
The IUPAC name of 1-methoxy-1-oxo-4-(sulfinoamino)butane (CID 91541701) is 1-methoxy-1-oxo-4-(sulfinoamino)butane.
What is the SMILES notation for 1-methoxy-1-oxo-4-(sulfinoamino)butane?
The canonical SMILES for 1-methoxy-1-oxo-4-(sulfinoamino)butane is COC(=O)CCCNS(=O)O.
What is the InChIKey of 1-methoxy-1-oxo-4-(sulfinoamino)butane?
The InChIKey is FKQPDMATWKGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-10-5(7)3-2-4-6-11(8)9/h6H,2-4H2,1H3,(H,8,9).
What are the key properties of 1-methoxy-1-oxo-4-(sulfinoamino)butane?
1-methoxy-1-oxo-4-(sulfinoamino)butane has a molecular weight of 181.21 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxo-4-(sulfinoamino)butane is sourced from PubChem (CID 91541701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).