1-methoxy-1-oxobutane-2-sulfinic acid

C5H10O4S — CID 91158451

IUPAC1-methoxy-1-oxobutane-2-sulfinic acid
SMILESCCC(C(=O)OC)S(=O)O
InChIInChI=1S/C5H10O4S/c1-3-4(10(7)8)5(6)9-2/h4H,3H2,1-2H3,(H,7,8)
InChIKeySHONLEUIWNNQOL-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.16
Rot. Bonds3

About 1-methoxy-1-oxobutane-2-sulfinic acid

1-methoxy-1-oxobutane-2-sulfinic acid (PubChem CID 91158451) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-methoxy-1-oxobutane-2-sulfinic acid.

Molecular Properties

Compound Name1-methoxy-1-oxobutane-2-sulfinic acid
PubChem CID91158451
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name1-methoxy-1-oxobutane-2-sulfinic acid
SMILESCCC(C(=O)OC)S(=O)O
InChIInChI=1S/C5H10O4S/c1-3-4(10(7)8)5(6)9-2/h4H,3H2,1-2H3,(H,7,8)
InChIKeySHONLEUIWNNQOL-UHFFFAOYSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.16
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

methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
disodium;dimethyl 2-methoxysulfinylbutanedioate
CID 167560123
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl 2-silylbutanoate
CID 174805276
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
CID 20625946
methyl 2-(3-methylbutan-2-ylsulfinyl)hexanoate
CID 107753282
1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
CID 159607588
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-(dimethylamino)butanoate
CID 14644900

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxobutane-2-sulfinic acid?
The IUPAC name of 1-methoxy-1-oxobutane-2-sulfinic acid (CID 91158451) is 1-methoxy-1-oxobutane-2-sulfinic acid.
What is the SMILES notation for 1-methoxy-1-oxobutane-2-sulfinic acid?
The canonical SMILES for 1-methoxy-1-oxobutane-2-sulfinic acid is CCC(C(=O)OC)S(=O)O.
What is the InChIKey of 1-methoxy-1-oxobutane-2-sulfinic acid?
The InChIKey is SHONLEUIWNNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-4(10(7)8)5(6)9-2/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of 1-methoxy-1-oxobutane-2-sulfinic acid?
1-methoxy-1-oxobutane-2-sulfinic acid has a molecular weight of 166.20 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxobutane-2-sulfinic acid is sourced from PubChem (CID 91158451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).