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

C5H10NO4S- — CID 91541700

IUPAC1-methoxy-1-oxo-4-(sulfinatoamino)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)/p-1
InChIKeyFKQPDMATWKGVDL-UHFFFAOYSA-M
MW180.20 g/mol
LogP-0.68
Rot. Bonds5

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

1-methoxy-1-oxo-4-(sulfinatoamino)butane (PubChem CID 91541700) has the molecular formula C5H10NO4S- and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-methoxy-1-oxo-4-(sulfinatoamino)butane.

Molecular Properties

Compound Name1-methoxy-1-oxo-4-(sulfinatoamino)butane
PubChem CID91541700
Molecular FormulaC5H10NO4S-
Molecular Weight180.20 g/mol
Exact Mass180.03
IUPAC Name1-methoxy-1-oxo-4-(sulfinatoamino)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)/p-1
InChIKeyFKQPDMATWKGVDL-UHFFFAOYSA-M
XLogP-0.68
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.68
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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxo-4-(sulfinatoamino)butane?
The IUPAC name of 1-methoxy-1-oxo-4-(sulfinatoamino)butane (CID 91541700) is 1-methoxy-1-oxo-4-(sulfinatoamino)butane.
What is the SMILES notation for 1-methoxy-1-oxo-4-(sulfinatoamino)butane?
The canonical SMILES for 1-methoxy-1-oxo-4-(sulfinatoamino)butane is COC(=O)CCCNS(=O)[O-].
What is the InChIKey of 1-methoxy-1-oxo-4-(sulfinatoamino)butane?
The InChIKey is FKQPDMATWKGVDL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-methoxy-1-oxo-4-(sulfinatoamino)butane?
1-methoxy-1-oxo-4-(sulfinatoamino)butane has a molecular weight of 180.20 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxo-4-(sulfinatoamino)butane is sourced from PubChem (CID 91541700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).