4-bromo-4-methoxy-1,3-dithietan-2-one

C3H3BrO2S2 — CID 134989142

IUPAC4-bromo-4-methoxy-1,3-dithietan-2-one
SMILESCOC1(Br)SC(=O)S1
InChIInChI=1S/C3H3BrO2S2/c1-6-3(4)7-2(5)8-3/h1H3
InChIKeyXYOMEXWQWHPIMI-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.24
Rot. Bonds1

About 4-bromo-4-methoxy-1,3-dithietan-2-one

4-bromo-4-methoxy-1,3-dithietan-2-one (PubChem CID 134989142) has the molecular formula C3H3BrO2S2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 4-bromo-4-methoxy-1,3-dithietan-2-one.

Molecular Properties

Compound Name4-bromo-4-methoxy-1,3-dithietan-2-one
PubChem CID134989142
Molecular FormulaC3H3BrO2S2
Molecular Weight215.09 g/mol
Exact Mass213.88
IUPAC Name4-bromo-4-methoxy-1,3-dithietan-2-one
SMILESCOC1(Br)SC(=O)S1
InChIInChI=1S/C3H3BrO2S2/c1-6-3(4)7-2(5)8-3/h1H3
InChIKeyXYOMEXWQWHPIMI-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-methoxy-1,3-dithietan-2-one?
The IUPAC name of 4-bromo-4-methoxy-1,3-dithietan-2-one (CID 134989142) is 4-bromo-4-methoxy-1,3-dithietan-2-one.
What is the SMILES notation for 4-bromo-4-methoxy-1,3-dithietan-2-one?
The canonical SMILES for 4-bromo-4-methoxy-1,3-dithietan-2-one is COC1(Br)SC(=O)S1.
What is the InChIKey of 4-bromo-4-methoxy-1,3-dithietan-2-one?
The InChIKey is XYOMEXWQWHPIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrO2S2/c1-6-3(4)7-2(5)8-3/h1H3.
What are the key properties of 4-bromo-4-methoxy-1,3-dithietan-2-one?
4-bromo-4-methoxy-1,3-dithietan-2-one has a molecular weight of 215.09 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-methoxy-1,3-dithietan-2-one is sourced from PubChem (CID 134989142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).