2-oxopentane-3-sulfinic acid

C5H10O3S — CID 175445539

IUPAC2-oxopentane-3-sulfinic acid
SMILESCCC(C(C)=O)S(=O)O
InChIInChI=1S/C5H10O3S/c1-3-5(4(2)6)9(7)8/h5H,3H2,1-2H3,(H,7,8)
InChIKeyIADYAYTYPZNEDI-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.58
Rot. Bonds3

About 2-oxopentane-3-sulfinic acid

2-oxopentane-3-sulfinic acid (PubChem CID 175445539) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 2-oxopentane-3-sulfinic acid.

Molecular Properties

Compound Name2-oxopentane-3-sulfinic acid
PubChem CID175445539
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name2-oxopentane-3-sulfinic acid
SMILESCCC(C(C)=O)S(=O)O
InChIInChI=1S/C5H10O3S/c1-3-5(4(2)6)9(7)8/h5H,3H2,1-2H3,(H,7,8)
InChIKeyIADYAYTYPZNEDI-UHFFFAOYSA-N
XLogP0.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-oxopentane-3-sulfinic acid?
The IUPAC name of 2-oxopentane-3-sulfinic acid (CID 175445539) is 2-oxopentane-3-sulfinic acid.
What is the SMILES notation for 2-oxopentane-3-sulfinic acid?
The canonical SMILES for 2-oxopentane-3-sulfinic acid is CCC(C(C)=O)S(=O)O.
What is the InChIKey of 2-oxopentane-3-sulfinic acid?
The InChIKey is IADYAYTYPZNEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-3-5(4(2)6)9(7)8/h5H,3H2,1-2H3,(H,7,8).
What are the key properties of 2-oxopentane-3-sulfinic acid?
2-oxopentane-3-sulfinic acid has a molecular weight of 150.20 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentane-3-sulfinic acid is sourced from PubChem (CID 175445539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).