1-oxobutane-1-sulfinic acid

C4H8O3S — CID 57179351

IUPAC1-oxobutane-1-sulfinic acid
SMILESCCCC(=O)S(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4(5)8(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyYAGRXYKCNJQUKC-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.53
Rot. Bonds2

About 1-oxobutane-1-sulfinic acid

1-oxobutane-1-sulfinic acid (PubChem CID 57179351) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 1-oxobutane-1-sulfinic acid.

Molecular Properties

Compound Name1-oxobutane-1-sulfinic acid
PubChem CID57179351
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name1-oxobutane-1-sulfinic acid
SMILESCCCC(=O)S(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4(5)8(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyYAGRXYKCNJQUKC-UHFFFAOYSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-oxopentane-1-sulfinic acid
CID 166746832
butanoylazanide;neodymium
CID 87732529
butanoylazanide;yttrium(3+)
CID 23539854
tridecane-4,10-dione
CID 158766358
tridecane-4,9-dione
CID 166698782
palladium;pentan-2-one
CID 174766041
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;dihydrochloride
CID 173423767
butan-2-one;sulfurous acid
CID 19882018

Frequently Asked Questions

What is the IUPAC name of 1-oxobutane-1-sulfinic acid?
The IUPAC name of 1-oxobutane-1-sulfinic acid (CID 57179351) is 1-oxobutane-1-sulfinic acid.
What is the SMILES notation for 1-oxobutane-1-sulfinic acid?
The canonical SMILES for 1-oxobutane-1-sulfinic acid is CCCC(=O)S(=O)O.
What is the InChIKey of 1-oxobutane-1-sulfinic acid?
The InChIKey is YAGRXYKCNJQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-2-3-4(5)8(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 1-oxobutane-1-sulfinic acid?
1-oxobutane-1-sulfinic acid has a molecular weight of 136.17 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxobutane-1-sulfinic acid is sourced from PubChem (CID 57179351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).