3-bromoprop-2-ene-1-sulfinate

C3H4BrO2S- — CID 57291832

IUPAC3-bromoprop-2-ene-1-sulfinate
SMILESO=S([O-])CC=CBr
InChIInChI=1S/C3H5BrO2S/c4-2-1-3-7(5)6/h1-2H,3H2,(H,5,6)/p-1
InChIKeyLNECNSOPMHMPDW-UHFFFAOYSA-M
MW184.03 g/mol
LogP0.77
Rot. Bonds2

About 3-bromoprop-2-ene-1-sulfinate

3-bromoprop-2-ene-1-sulfinate (PubChem CID 57291832) has the molecular formula C3H4BrO2S- and a molecular weight of 184.03 g/mol. Its IUPAC name is 3-bromoprop-2-ene-1-sulfinate.

Molecular Properties

Compound Name3-bromoprop-2-ene-1-sulfinate
PubChem CID57291832
Molecular FormulaC3H4BrO2S-
Molecular Weight184.03 g/mol
Exact Mass182.91
IUPAC Name3-bromoprop-2-ene-1-sulfinate
SMILESO=S([O-])CC=CBr
InChIInChI=1S/C3H5BrO2S/c4-2-1-3-7(5)6/h1-2H,3H2,(H,5,6)/p-1
InChIKeyLNECNSOPMHMPDW-UHFFFAOYSA-M
XLogP0.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 50.77
H-Bond Donors ≤ 50
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 3-bromoprop-2-ene-1-sulfinate?
The IUPAC name of 3-bromoprop-2-ene-1-sulfinate (CID 57291832) is 3-bromoprop-2-ene-1-sulfinate.
What is the SMILES notation for 3-bromoprop-2-ene-1-sulfinate?
The canonical SMILES for 3-bromoprop-2-ene-1-sulfinate is O=S([O-])CC=CBr.
What is the InChIKey of 3-bromoprop-2-ene-1-sulfinate?
The InChIKey is LNECNSOPMHMPDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5BrO2S/c4-2-1-3-7(5)6/h1-2H,3H2,(H,5,6)/p-1.
What are the key properties of 3-bromoprop-2-ene-1-sulfinate?
3-bromoprop-2-ene-1-sulfinate has a molecular weight of 184.03 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-2-ene-1-sulfinate is sourced from PubChem (CID 57291832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).