3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane

C8H13BrO2S — CID 89163439

IUPAC3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane
SMILESC=C(CBr)OC1COCCCS1
InChIInChI=1S/C8H13BrO2S/c1-7(5-9)11-8-6-10-3-2-4-12-8/h8H,1-6H2
InChIKeyOLDWJGUQGUGFMZ-UHFFFAOYSA-N
MW253.16 g/mol
LogP2.39
Rot. Bonds3

About 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane

3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane (PubChem CID 89163439) has the molecular formula C8H13BrO2S and a molecular weight of 253.16 g/mol. Its IUPAC name is 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane.

Molecular Properties

Compound Name3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane
PubChem CID89163439
Molecular FormulaC8H13BrO2S
Molecular Weight253.16 g/mol
Exact Mass251.98
IUPAC Name3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane
SMILESC=C(CBr)OC1COCCCS1
InChIInChI=1S/C8H13BrO2S/c1-7(5-9)11-8-6-10-3-2-4-12-8/h8H,1-6H2
InChIKeyOLDWJGUQGUGFMZ-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane?
The IUPAC name of 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane (CID 89163439) is 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane.
What is the SMILES notation for 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane?
The canonical SMILES for 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane is C=C(CBr)OC1COCCCS1.
What is the InChIKey of 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane?
The InChIKey is OLDWJGUQGUGFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2S/c1-7(5-9)11-8-6-10-3-2-4-12-8/h8H,1-6H2.
What are the key properties of 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane?
3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane has a molecular weight of 253.16 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-en-2-yloxy)-1,4-oxathiepane is sourced from PubChem (CID 89163439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).