3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide

C5H7BrO2S — CID 712958

IUPAC3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=C(CBr)C1
InChIInChI=1S/C5H7BrO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2-4H2
InChIKeyOQRRQSOMYYJAFE-UHFFFAOYSA-N
MW211.08 g/mol
LogP0.74
Rot. Bonds1

About 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide

3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 712958) has the molecular formula C5H7BrO2S and a molecular weight of 211.08 g/mol. Its IUPAC name is 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide
PubChem CID712958
Molecular FormulaC5H7BrO2S
Molecular Weight211.08 g/mol
Exact Mass209.94
IUPAC Name3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=C(CBr)C1
InChIInChI=1S/C5H7BrO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2-4H2
InChIKeyOQRRQSOMYYJAFE-UHFFFAOYSA-N
XLogP0.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.08
LogP ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide (CID 712958) is 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide is O=S1(=O)CC=C(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is OQRRQSOMYYJAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2-4H2.
What are the key properties of 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide?
3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 211.08 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 712958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).