propane-2-sulfinic acid

C3H8O2S — CID 643585

IUPACpropane-2-sulfinic acid
SMILESCC(C)S(=O)O
InChIInChI=1S/C3H8O2S/c1-3(2)6(4)5/h3H,1-2H3,(H,4,5)
InChIKeyAQAAVCJTEANSGJ-UHFFFAOYSA-N
MW108.16 g/mol
LogP0.62
Rot. Bonds1

About propane-2-sulfinic acid

propane-2-sulfinic acid (PubChem CID 643585) has the molecular formula C3H8O2S and a molecular weight of 108.16 g/mol. Its IUPAC name is propane-2-sulfinic acid.

Molecular Properties

Compound Namepropane-2-sulfinic acid
PubChem CID643585
Molecular FormulaC3H8O2S
Molecular Weight108.16 g/mol
Exact Mass108.02
IUPAC Namepropane-2-sulfinic acid
SMILESCC(C)S(=O)O
InChIInChI=1S/C3H8O2S/c1-3(2)6(4)5/h3H,1-2H3,(H,4,5)
InChIKeyAQAAVCJTEANSGJ-UHFFFAOYSA-N
XLogP0.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethanesulfonic acid
CID 11668
1-Butanesulfonic acid
CID 49935
1-Propanesulfonic acid
CID 78938
Ethanesulfinic acid
CID 435496
2-Propanesulfonic acid
CID 79392
1-Butanesulfinic acid
CID 12113170
1-Pentanesulfonic acid
CID 89827
2-Butanesulfonic acid
CID 3014952
Propanesulfinic acid
CID 643586
Butyl-hydroxy-oxo-sulfanylidene-lambda6-sulfane
CID 12728839
(2r)-Butane-2-Sulfonate
CID 46398806
Ethanesulfonothioic acid
CID 6912593

Frequently Asked Questions

What is the IUPAC name of propane-2-sulfinic acid?
The IUPAC name of propane-2-sulfinic acid (CID 643585) is propane-2-sulfinic acid.
What is the SMILES notation for propane-2-sulfinic acid?
The canonical SMILES for propane-2-sulfinic acid is CC(C)S(=O)O.
What is the InChIKey of propane-2-sulfinic acid?
The InChIKey is AQAAVCJTEANSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2S/c1-3(2)6(4)5/h3H,1-2H3,(H,4,5).
What are the key properties of propane-2-sulfinic acid?
propane-2-sulfinic acid has a molecular weight of 108.16 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propane-2-sulfinic acid is sourced from PubChem (CID 643585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).