3-(2-bromoacetyl)thiophene-2-sulfinic acid

C6H5BrO3S2 — CID 59144203

IUPAC3-(2-bromoacetyl)thiophene-2-sulfinic acid
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)
InChIKeyKPTJOZPQOBGJBV-UHFFFAOYSA-N
MW269.14 g/mol
LogP1.91
Rot. Bonds3

About 3-(2-bromoacetyl)thiophene-2-sulfinic acid

3-(2-bromoacetyl)thiophene-2-sulfinic acid (PubChem CID 59144203) has the molecular formula C6H5BrO3S2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-(2-bromoacetyl)thiophene-2-sulfinic acid.

Molecular Properties

Compound Name3-(2-bromoacetyl)thiophene-2-sulfinic acid
PubChem CID59144203
Molecular FormulaC6H5BrO3S2
Molecular Weight269.14 g/mol
Exact Mass267.89
IUPAC Name3-(2-bromoacetyl)thiophene-2-sulfinic acid
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)
InChIKeyKPTJOZPQOBGJBV-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-thieno[3,2-b]pyridin-7-ylethanone
CID 162684232
2-bromo-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
CID 130133420
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-bromo-1-thieno[3,2-b]thiophen-5-ylethanone
CID 80738942
2-bromo-1-(4-bromo-2-hydroxyphenyl)ethanone
CID 91882526
5-bromo-2-(2-bromoacetyl)benzoic acid
CID 91882524
2-bromo-1-(2,4-dibromo-3-chlorophenyl)ethanone
CID 171009965
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
2-bromo-1-(2-hydroxy-4,5-dimethylphenyl)ethanone
CID 53441682
1-(2-aminothiophen-3-yl)-2-hydroxyethanone
CID 168849836
3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
CID 173077000

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)thiophene-2-sulfinic acid?
The IUPAC name of 3-(2-bromoacetyl)thiophene-2-sulfinic acid (CID 59144203) is 3-(2-bromoacetyl)thiophene-2-sulfinic acid.
What is the SMILES notation for 3-(2-bromoacetyl)thiophene-2-sulfinic acid?
The canonical SMILES for 3-(2-bromoacetyl)thiophene-2-sulfinic acid is O=C(CBr)c1ccsc1S(=O)O.
What is the InChIKey of 3-(2-bromoacetyl)thiophene-2-sulfinic acid?
The InChIKey is KPTJOZPQOBGJBV-UHFFFAOYSA-N. 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).
What are the key properties of 3-(2-bromoacetyl)thiophene-2-sulfinic acid?
3-(2-bromoacetyl)thiophene-2-sulfinic acid has a molecular weight of 269.14 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)thiophene-2-sulfinic acid is sourced from PubChem (CID 59144203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).