2,2-dibromothiolane 1,1-dioxide

C4H6Br2O2S — CID 71771241

IUPAC2,2-dibromothiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1(Br)Br
InChIInChI=1S/C4H6Br2O2S/c5-4(6)2-1-3-9(4,7)8/h1-3H2
InChIKeyPSAHXBACSQYHTB-UHFFFAOYSA-N
MW277.97 g/mol
LogP1.64
Rot. Bonds

About 2,2-dibromothiolane 1,1-dioxide

2,2-dibromothiolane 1,1-dioxide (PubChem CID 71771241) has the molecular formula C4H6Br2O2S and a molecular weight of 277.97 g/mol. Its IUPAC name is 2,2-dibromothiolane 1,1-dioxide.

Molecular Properties

Compound Name2,2-dibromothiolane 1,1-dioxide
PubChem CID71771241
Molecular FormulaC4H6Br2O2S
Molecular Weight277.97 g/mol
Exact Mass275.85
IUPAC Name2,2-dibromothiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1(Br)Br
InChIInChI=1S/C4H6Br2O2S/c5-4(6)2-1-3-9(4,7)8/h1-3H2
InChIKeyPSAHXBACSQYHTB-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.97
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromothiolane 1,1-dioxide?
The IUPAC name of 2,2-dibromothiolane 1,1-dioxide (CID 71771241) is 2,2-dibromothiolane 1,1-dioxide.
What is the SMILES notation for 2,2-dibromothiolane 1,1-dioxide?
The canonical SMILES for 2,2-dibromothiolane 1,1-dioxide is O=S1(=O)CCCC1(Br)Br.
What is the InChIKey of 2,2-dibromothiolane 1,1-dioxide?
The InChIKey is PSAHXBACSQYHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Br2O2S/c5-4(6)2-1-3-9(4,7)8/h1-3H2.
What are the key properties of 2,2-dibromothiolane 1,1-dioxide?
2,2-dibromothiolane 1,1-dioxide has a molecular weight of 277.97 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromothiolane 1,1-dioxide is sourced from PubChem (CID 71771241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).