propane-1-sulfinic acid

C3H8O2S — CID 643586

IUPACpropane-1-sulfinic acid
SMILESCCCS(=O)O
InChIInChI=1S/C3H8O2S/c1-2-3-6(4)5/h2-3H2,1H3,(H,4,5)
InChIKeyYGUNSCNKBIOMSG-UHFFFAOYSA-N
MW108.16 g/mol
LogP0.62
Rot. Bonds2

About propane-1-sulfinic acid

propane-1-sulfinic acid (PubChem CID 643586) has the molecular formula C3H8O2S and a molecular weight of 108.16 g/mol. Its IUPAC name is propane-1-sulfinic acid.

Molecular Properties

Compound Namepropane-1-sulfinic acid
PubChem CID643586
Molecular FormulaC3H8O2S
Molecular Weight108.16 g/mol
Exact Mass108.02
IUPAC Namepropane-1-sulfinic acid
SMILESCCCS(=O)O
InChIInChI=1S/C3H8O2S/c1-2-3-6(4)5/h2-3H2,1H3,(H,4,5)
InChIKeyYGUNSCNKBIOMSG-UHFFFAOYSA-N
XLogP0.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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
2-Propanesulfinic acid
CID 643585
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-1-sulfinic acid?
The IUPAC name of propane-1-sulfinic acid (CID 643586) is propane-1-sulfinic acid.
What is the SMILES notation for propane-1-sulfinic acid?
The canonical SMILES for propane-1-sulfinic acid is CCCS(=O)O.
What is the InChIKey of propane-1-sulfinic acid?
The InChIKey is YGUNSCNKBIOMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2S/c1-2-3-6(4)5/h2-3H2,1H3,(H,4,5).
What are the key properties of propane-1-sulfinic acid?
propane-1-sulfinic acid has a molecular weight of 108.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfinic acid is sourced from PubChem (CID 643586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).