acetamide;3-oxo-3-propoxypropane-1-sulfinic acid

C8H17NO5S — CID 177062917

IUPACacetamide;3-oxo-3-propoxypropane-1-sulfinic acid
SMILESCC(N)=O.CCCOC(=O)CCS(=O)O
InChIInChI=1S/C6H12O4S.C2H5NO/c1-2-4-10-6(7)3-5-11(8)9;1-2(3)4/h2-5H2,1H3,(H,8,9);1H3,(H2,3,4)
InChIKeyLEOZLTHGMADLHX-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.04
Rot. Bonds5

About acetamide;3-oxo-3-propoxypropane-1-sulfinic acid

acetamide;3-oxo-3-propoxypropane-1-sulfinic acid (PubChem CID 177062917) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is acetamide;3-oxo-3-propoxypropane-1-sulfinic acid.

Molecular Properties

Compound Nameacetamide;3-oxo-3-propoxypropane-1-sulfinic acid
PubChem CID177062917
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Nameacetamide;3-oxo-3-propoxypropane-1-sulfinic acid
SMILESCC(N)=O.CCCOC(=O)CCS(=O)O
InChIInChI=1S/C6H12O4S.C2H5NO/c1-2-4-10-6(7)3-5-11(8)9;1-2(3)4/h2-5H2,1H3,(H,8,9);1H3,(H2,3,4)
InChIKeyLEOZLTHGMADLHX-UHFFFAOYSA-N
XLogP0.04
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetamide;3-oxo-3-propoxypropane-1-sulfinic acid?
The IUPAC name of acetamide;3-oxo-3-propoxypropane-1-sulfinic acid (CID 177062917) is acetamide;3-oxo-3-propoxypropane-1-sulfinic acid.
What is the SMILES notation for acetamide;3-oxo-3-propoxypropane-1-sulfinic acid?
The canonical SMILES for acetamide;3-oxo-3-propoxypropane-1-sulfinic acid is CC(N)=O.CCCOC(=O)CCS(=O)O.
What is the InChIKey of acetamide;3-oxo-3-propoxypropane-1-sulfinic acid?
The InChIKey is LEOZLTHGMADLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S.C2H5NO/c1-2-4-10-6(7)3-5-11(8)9;1-2(3)4/h2-5H2,1H3,(H,8,9);1H3,(H2,3,4).
What are the key properties of acetamide;3-oxo-3-propoxypropane-1-sulfinic acid?
acetamide;3-oxo-3-propoxypropane-1-sulfinic acid has a molecular weight of 239.29 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;3-oxo-3-propoxypropane-1-sulfinic acid is sourced from PubChem (CID 177062917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).