3-(2-bromoacetyl)thiophene-2-sulfinate

C6H4BrO3S2- — CID 59144202

IUPAC3-(2-bromoacetyl)thiophene-2-sulfinate
SMILESO=C(CBr)c1ccsc1S(=O)[O-]
InChIInChI=1S/C6H5BrO3S2/c7-3-5(8)4-1-2-11-6(4)12(9)10/h1-2H,3H2,(H,9,10)/p-1
InChIKeyKPTJOZPQOBGJBV-UHFFFAOYSA-M
MW268.13 g/mol
LogP1.56
Rot. Bonds3

About 3-(2-bromoacetyl)thiophene-2-sulfinate

3-(2-bromoacetyl)thiophene-2-sulfinate (PubChem CID 59144202) has the molecular formula C6H4BrO3S2- and a molecular weight of 268.13 g/mol. Its IUPAC name is 3-(2-bromoacetyl)thiophene-2-sulfinate.

Molecular Properties

Compound Name3-(2-bromoacetyl)thiophene-2-sulfinate
PubChem CID59144202
Molecular FormulaC6H4BrO3S2-
Molecular Weight268.13 g/mol
Exact Mass266.88
IUPAC Name3-(2-bromoacetyl)thiophene-2-sulfinate
SMILESO=C(CBr)c1ccsc1S(=O)[O-]
InChIInChI=1S/C6H5BrO3S2/c7-3-5(8)4-1-2-11-6(4)12(9)10/h1-2H,3H2,(H,9,10)/p-1
InChIKeyKPTJOZPQOBGJBV-UHFFFAOYSA-M
XLogP1.56
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-bromoacetyl)thiophene-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)thiophene-2-sulfinate?
The IUPAC name of 3-(2-bromoacetyl)thiophene-2-sulfinate (CID 59144202) is 3-(2-bromoacetyl)thiophene-2-sulfinate.
What is the SMILES notation for 3-(2-bromoacetyl)thiophene-2-sulfinate?
The canonical SMILES for 3-(2-bromoacetyl)thiophene-2-sulfinate is O=C(CBr)c1ccsc1S(=O)[O-].
What is the InChIKey of 3-(2-bromoacetyl)thiophene-2-sulfinate?
The InChIKey is KPTJOZPQOBGJBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrO3S2/c7-3-5(8)4-1-2-11-6(4)12(9)10/h1-2H,3H2,(H,9,10)/p-1.
What are the key properties of 3-(2-bromoacetyl)thiophene-2-sulfinate?
3-(2-bromoacetyl)thiophene-2-sulfinate has a molecular weight of 268.13 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)thiophene-2-sulfinate is sourced from PubChem (CID 59144202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).