prop-1-ene-1-sulfinic acid

C3H6O2S — CID 76538873

IUPACprop-1-ene-1-sulfinic acid
SMILESCC=CS(=O)O
InChIInChI=1S/C3H6O2S/c1-2-3-6(4)5/h2-3H,1H3,(H,4,5)
InChIKeyZXXNMAUIXDGTQU-UHFFFAOYSA-N
MW106.15 g/mol
LogP0.74
Rot. Bonds1

About prop-1-ene-1-sulfinic acid

prop-1-ene-1-sulfinic acid (PubChem CID 76538873) has the molecular formula C3H6O2S and a molecular weight of 106.15 g/mol. Its IUPAC name is prop-1-ene-1-sulfinic acid.

Molecular Properties

Compound Nameprop-1-ene-1-sulfinic acid
PubChem CID76538873
Molecular FormulaC3H6O2S
Molecular Weight106.15 g/mol
Exact Mass106.01
IUPAC Nameprop-1-ene-1-sulfinic acid
SMILESCC=CS(=O)O
InChIInChI=1S/C3H6O2S/c1-2-3-6(4)5/h2-3H,1H3,(H,4,5)
InChIKeyZXXNMAUIXDGTQU-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 prop-1-ene-1-sulfinic acid?
The IUPAC name of prop-1-ene-1-sulfinic acid (CID 76538873) is prop-1-ene-1-sulfinic acid.
What is the SMILES notation for prop-1-ene-1-sulfinic acid?
The canonical SMILES for prop-1-ene-1-sulfinic acid is CC=CS(=O)O.
What is the InChIKey of prop-1-ene-1-sulfinic acid?
The InChIKey is ZXXNMAUIXDGTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S/c1-2-3-6(4)5/h2-3H,1H3,(H,4,5).
What are the key properties of prop-1-ene-1-sulfinic acid?
prop-1-ene-1-sulfinic acid has a molecular weight of 106.15 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene-1-sulfinic acid is sourced from PubChem (CID 76538873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).