1-methoxy-1-oxo-3-(sulfinatoamino)propane

C4H8NO4S- — CID 91063569

IUPAC1-methoxy-1-oxo-3-(sulfinatoamino)propane
SMILESCOC(=O)CCNS(=O)[O-]
InChIInChI=1S/C4H9NO4S/c1-9-4(6)2-3-5-10(7)8/h5H,2-3H2,1H3,(H,7,8)/p-1
InChIKeyRTROHQYKISWPJE-UHFFFAOYSA-M
MW166.18 g/mol
LogP-1.07
Rot. Bonds4

About 1-methoxy-1-oxo-3-(sulfinatoamino)propane

1-methoxy-1-oxo-3-(sulfinatoamino)propane (PubChem CID 91063569) has the molecular formula C4H8NO4S- and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-methoxy-1-oxo-3-(sulfinatoamino)propane.

Molecular Properties

Compound Name1-methoxy-1-oxo-3-(sulfinatoamino)propane
PubChem CID91063569
Molecular FormulaC4H8NO4S-
Molecular Weight166.18 g/mol
Exact Mass166.02
IUPAC Name1-methoxy-1-oxo-3-(sulfinatoamino)propane
SMILESCOC(=O)CCNS(=O)[O-]
InChIInChI=1S/C4H9NO4S/c1-9-4(6)2-3-5-10(7)8/h5H,2-3H2,1H3,(H,7,8)/p-1
InChIKeyRTROHQYKISWPJE-UHFFFAOYSA-M
XLogP-1.07
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-1-oxo-2-(sulfinatoamino)ethane
CID 91224764
methyl 4-(tert-butylsulfinylamino)butanoate
CID 141328715
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
dimethyl 6,7-dioxododecanedioate
CID 71343651
4-methoxy-4-oxobutanoate
CID 6930703
CID 140682413
CID 140682413
methyl 3-chloropropanoate;sulfurous acid
CID 174657219
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
dimethyl pentanedioate;hydrochloride
CID 175168861
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxo-3-(sulfinatoamino)propane?
The IUPAC name of 1-methoxy-1-oxo-3-(sulfinatoamino)propane (CID 91063569) is 1-methoxy-1-oxo-3-(sulfinatoamino)propane.
What is the SMILES notation for 1-methoxy-1-oxo-3-(sulfinatoamino)propane?
The canonical SMILES for 1-methoxy-1-oxo-3-(sulfinatoamino)propane is COC(=O)CCNS(=O)[O-].
What is the InChIKey of 1-methoxy-1-oxo-3-(sulfinatoamino)propane?
The InChIKey is RTROHQYKISWPJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO4S/c1-9-4(6)2-3-5-10(7)8/h5H,2-3H2,1H3,(H,7,8)/p-1.
What are the key properties of 1-methoxy-1-oxo-3-(sulfinatoamino)propane?
1-methoxy-1-oxo-3-(sulfinatoamino)propane has a molecular weight of 166.18 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxo-3-(sulfinatoamino)propane is sourced from PubChem (CID 91063569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).