1-oxopentane-1-sulfinic acid

C5H10O3S — CID 166746832

IUPAC1-oxopentane-1-sulfinic acid
SMILESCCCCC(=O)S(=O)O
InChIInChI=1S/C5H10O3S/c1-2-3-4-5(6)9(7)8/h2-4H2,1H3,(H,7,8)
InChIKeyYKQZFMKSIWYJTK-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.92
Rot. Bonds3

About 1-oxopentane-1-sulfinic acid

1-oxopentane-1-sulfinic acid (PubChem CID 166746832) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-oxopentane-1-sulfinic acid.

Molecular Properties

Compound Name1-oxopentane-1-sulfinic acid
PubChem CID166746832
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name1-oxopentane-1-sulfinic acid
SMILESCCCCC(=O)S(=O)O
InChIInChI=1S/C5H10O3S/c1-2-3-4-5(6)9(7)8/h2-4H2,1H3,(H,7,8)
InChIKeyYKQZFMKSIWYJTK-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
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-oxobutane-1-sulfinic acid
CID 57179351
dodecan-5-one
CID 29771
tridecane-4,9-dione
CID 166698782
pentanoyloxysulfinyl pentanoate
CID 54331487
sodium hexanoylazanide
CID 88638958
dipentanoyl hexanedioate
CID 174373362
octadecanoyl(oxo)sulfanium
CID 174556315
2-methylheptan-3-one;hydrate
CID 176897102
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
pentanoic acid;stannane
CID 173249748
pentanoic acid;silver
CID 87285302

Frequently Asked Questions

What is the IUPAC name of 1-oxopentane-1-sulfinic acid?
The IUPAC name of 1-oxopentane-1-sulfinic acid (CID 166746832) is 1-oxopentane-1-sulfinic acid.
What is the SMILES notation for 1-oxopentane-1-sulfinic acid?
The canonical SMILES for 1-oxopentane-1-sulfinic acid is CCCCC(=O)S(=O)O.
What is the InChIKey of 1-oxopentane-1-sulfinic acid?
The InChIKey is YKQZFMKSIWYJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-2-3-4-5(6)9(7)8/h2-4H2,1H3,(H,7,8).
What are the key properties of 1-oxopentane-1-sulfinic acid?
1-oxopentane-1-sulfinic acid has a molecular weight of 150.20 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopentane-1-sulfinic acid is sourced from PubChem (CID 166746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).