2-bromo-2,5-dihydrothiophene 1,1-dioxide

C4H5BrO2S — CID 100947043

IUPAC2-bromo-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=CC1Br
InChIInChI=1S/C4H5BrO2S/c5-4-2-1-3-8(4,6)7/h1-2,4H,3H2
InChIKeyIRESEMZBLLCRDB-UHFFFAOYSA-N
MW197.05 g/mol
LogP0.69
Rot. Bonds

About 2-bromo-2,5-dihydrothiophene 1,1-dioxide

2-bromo-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 100947043) has the molecular formula C4H5BrO2S and a molecular weight of 197.05 g/mol. Its IUPAC name is 2-bromo-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-bromo-2,5-dihydrothiophene 1,1-dioxide
PubChem CID100947043
Molecular FormulaC4H5BrO2S
Molecular Weight197.05 g/mol
Exact Mass195.92
IUPAC Name2-bromo-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=CC1Br
InChIInChI=1S/C4H5BrO2S/c5-4-2-1-3-8(4,6)7/h1-2,4H,3H2
InChIKeyIRESEMZBLLCRDB-UHFFFAOYSA-N
XLogP0.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.05
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Sulfolene
CID 6498
Thiophene, 3-(bromomethyl)-2,5-dihydro-, 1,1-dioxide
CID 712958
Butadiene sulfone-2,2,5,5-d4
CID 12216878
3-Bromo-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13694644
3-Sulfolene-d2
CID 129717186
(3-Sulfolen-2-yl)manganese
CID 129804365
(3-Sulfolen-2-yl)lithium
CID 129804565
2-(1-Bromoprop-2-enylsulfonyl)-2-methylpropane
CID 19348999
1-Bromo-4-methylsulfonylbut-2-ene
CID 57108704
3-(2-Bromoethylsulfonyl)prop-1-ene
CID 122439936
(Z)-4-bromobut-2-ene-1-sulfonyl chloride
CID 152886663
2,5-Dihydrothiophene 1,1-dioxide;hydrochloride
CID 172798482

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-bromo-2,5-dihydrothiophene 1,1-dioxide (CID 100947043) is 2-bromo-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-bromo-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-bromo-2,5-dihydrothiophene 1,1-dioxide is O=S1(=O)CC=CC1Br.
What is the InChIKey of 2-bromo-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is IRESEMZBLLCRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2S/c5-4-2-1-3-8(4,6)7/h1-2,4H,3H2.
What are the key properties of 2-bromo-2,5-dihydrothiophene 1,1-dioxide?
2-bromo-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 197.05 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 100947043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).