2-bromo-3-fluorothiolane 1,1-dioxide

C4H6BrFO2S — CID 172556918

IUPAC2-bromo-3-fluorothiolane 1,1-dioxide
SMILESO=S1(=O)CCC(F)C1Br
InChIInChI=1S/C4H6BrFO2S/c5-4-3(6)1-2-9(4,7)8/h3-4H,1-2H2
InChIKeyMEMXRPMHJHZJKC-UHFFFAOYSA-N
MW217.06 g/mol
LogP0.86
Rot. Bonds

About 2-bromo-3-fluorothiolane 1,1-dioxide

2-bromo-3-fluorothiolane 1,1-dioxide (PubChem CID 172556918) has the molecular formula C4H6BrFO2S and a molecular weight of 217.06 g/mol. Its IUPAC name is 2-bromo-3-fluorothiolane 1,1-dioxide.

Molecular Properties

Compound Name2-bromo-3-fluorothiolane 1,1-dioxide
PubChem CID172556918
Molecular FormulaC4H6BrFO2S
Molecular Weight217.06 g/mol
Exact Mass215.93
IUPAC Name2-bromo-3-fluorothiolane 1,1-dioxide
SMILESO=S1(=O)CCC(F)C1Br
InChIInChI=1S/C4H6BrFO2S/c5-4-3(6)1-2-9(4,7)8/h3-4H,1-2H2
InChIKeyMEMXRPMHJHZJKC-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
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-bromo-3-fluorothiolane 1,1-dioxide?
The IUPAC name of 2-bromo-3-fluorothiolane 1,1-dioxide (CID 172556918) is 2-bromo-3-fluorothiolane 1,1-dioxide.
What is the SMILES notation for 2-bromo-3-fluorothiolane 1,1-dioxide?
The canonical SMILES for 2-bromo-3-fluorothiolane 1,1-dioxide is O=S1(=O)CCC(F)C1Br.
What is the InChIKey of 2-bromo-3-fluorothiolane 1,1-dioxide?
The InChIKey is MEMXRPMHJHZJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrFO2S/c5-4-3(6)1-2-9(4,7)8/h3-4H,1-2H2.
What are the key properties of 2-bromo-3-fluorothiolane 1,1-dioxide?
2-bromo-3-fluorothiolane 1,1-dioxide has a molecular weight of 217.06 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluorothiolane 1,1-dioxide is sourced from PubChem (CID 172556918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).