3-bromo-4-fluorothiolane 1,1-dioxide

C4H6BrFO2S — CID 11600975

IUPAC3-bromo-4-fluorothiolane 1,1-dioxide
SMILESO=S1(=O)CC(F)C(Br)C1
InChIInChI=1S/C4H6BrFO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2
InChIKeyQKICCTJPCNQBQS-UHFFFAOYSA-N
MW217.06 g/mol
LogP0.52
Rot. Bonds

About 3-bromo-4-fluorothiolane 1,1-dioxide

3-bromo-4-fluorothiolane 1,1-dioxide (PubChem CID 11600975) has the molecular formula C4H6BrFO2S and a molecular weight of 217.06 g/mol. Its IUPAC name is 3-bromo-4-fluorothiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-fluorothiolane 1,1-dioxide
PubChem CID11600975
Molecular FormulaC4H6BrFO2S
Molecular Weight217.06 g/mol
Exact Mass215.93
IUPAC Name3-bromo-4-fluorothiolane 1,1-dioxide
SMILESO=S1(=O)CC(F)C(Br)C1
InChIInChI=1S/C4H6BrFO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2
InChIKeyQKICCTJPCNQBQS-UHFFFAOYSA-N
XLogP0.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 50.52
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 3-bromo-4-fluorothiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-fluorothiolane 1,1-dioxide (CID 11600975) is 3-bromo-4-fluorothiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-fluorothiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-fluorothiolane 1,1-dioxide is O=S1(=O)CC(F)C(Br)C1.
What is the InChIKey of 3-bromo-4-fluorothiolane 1,1-dioxide?
The InChIKey is QKICCTJPCNQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrFO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2.
What are the key properties of 3-bromo-4-fluorothiolane 1,1-dioxide?
3-bromo-4-fluorothiolane 1,1-dioxide has a molecular weight of 217.06 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorothiolane 1,1-dioxide is sourced from PubChem (CID 11600975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).