(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide

C4H6BrFO2S — CID 154715411

IUPAC(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide
SMILESO=S1(=O)C[C@@H](F)[C@H](Br)C1
InChIInChI=1S/C4H6BrFO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m1/s1
InChIKeyQKICCTJPCNQBQS-QWWZWVQMSA-N
MW217.06 g/mol
LogP0.52
Rot. Bonds

About (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide

(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide (PubChem CID 154715411) has the molecular formula C4H6BrFO2S and a molecular weight of 217.06 g/mol. Its IUPAC name is (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide
PubChem CID154715411
Molecular FormulaC4H6BrFO2S
Molecular Weight217.06 g/mol
Exact Mass215.93
IUPAC Name(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide
SMILESO=S1(=O)C[C@@H](F)[C@H](Br)C1
InChIInChI=1S/C4H6BrFO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m1/s1
InChIKeyQKICCTJPCNQBQS-QWWZWVQMSA-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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Related Compounds

Thiophene, 3,4-dibromotetrahydro-, 1,1-dioxide
CID 85797
3-Bromotetrahydrothiophene 1,1-dioxide
CID 95637
rac-(3R,4R)-3,4-dibromo-1lambda6-thiolane-1,1-dione
CID 2772114
Cgwkqcyampdegc-imjsidkusa-
CID 1269050
2,3-Dibromo-4-fluorothiolane 1,1-dioxide
CID 15468464
2,3-Dibromosulfolane
CID 543073
[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-lambda6-sulfane
CID 134860507
Dibromosulfolane
CID 71771241
3-Bromo-4-fluoro-1lambda-thiolane-1,1-dione
CID 11600975
2-Bromo-3-fluorothiolane 1,1-dioxide
CID 172556918
2-Bromothiolane 1,1-dioxide
CID 12602730
3,3-Dibromothiolane 1,1-dioxide
CID 85574122

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide (CID 154715411) is (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide is O=S1(=O)C[C@@H](F)[C@H](Br)C1.
What is the InChIKey of (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide?
The InChIKey is QKICCTJPCNQBQS-QWWZWVQMSA-N. The full InChI is InChI=1S/C4H6BrFO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m1/s1.
What are the key properties of (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide?
(3S,4R)-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 (3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide is sourced from PubChem (CID 154715411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).