[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane

C4H6BrF5O2S2 — CID 134860507

IUPAC[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane
SMILESO=S1(=O)C[C@H](Br)[C@@H](S(F)(F)(F)(F)F)C1
InChIInChI=1S/C4H6BrF5O2S2/c5-3-1-13(11,12)2-4(3)14(6,7,8,9)10/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyKNWDSCUZAFRZBW-IMJSIDKUSA-N
MW325.12 g/mol
LogP2.85
Rot. Bonds1

About [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane

[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane (PubChem CID 134860507) has the molecular formula C4H6BrF5O2S2 and a molecular weight of 325.12 g/mol. Its IUPAC name is [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane
PubChem CID134860507
Molecular FormulaC4H6BrF5O2S2
Molecular Weight325.12 g/mol
Exact Mass323.89
IUPAC Name[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane
SMILESO=S1(=O)C[C@H](Br)[C@@H](S(F)(F)(F)(F)F)C1
InChIInChI=1S/C4H6BrF5O2S2/c5-3-1-13(11,12)2-4(3)14(6,7,8,9)10/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyKNWDSCUZAFRZBW-IMJSIDKUSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.85
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

3-Bromotetrahydrothiophene 1,1-dioxide
CID 95637
(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide
CID 154715411
3-Bromo-4-fluoro-1lambda-thiolane-1,1-dione
CID 11600975
(3S)-3-bromo-1lambda6-thiolane-1,1-dione
CID 7059042
(3R)-3-bromothiolane 1,1-dioxide
CID 7059043
(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol
CID 13082050

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane?
The IUPAC name of [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane (CID 134860507) is [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane is O=S1(=O)C[C@H](Br)[C@@H](S(F)(F)(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane?
The InChIKey is KNWDSCUZAFRZBW-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H6BrF5O2S2/c5-3-1-13(11,12)2-4(3)14(6,7,8,9)10/h3-4H,1-2H2/t3-,4-/m0/s1.
What are the key properties of [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane?
[(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane has a molecular weight of 325.12 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-bromo-1,1-dioxothiolan-3-yl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 134860507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).