3-bromothiane 1-oxide

C5H9BrOS — CID 91654527

IUPAC3-bromothiane 1-oxide
SMILESO=S1CCCC(Br)C1
InChIInChI=1S/C5H9BrOS/c6-5-2-1-3-8(7)4-5/h5H,1-4H2
InChIKeyWQMKSTDVFKPDJB-UHFFFAOYSA-N
MW197.10 g/mol
LogP1.29
Rot. Bonds

About 3-bromothiane 1-oxide

3-bromothiane 1-oxide (PubChem CID 91654527) has the molecular formula C5H9BrOS and a molecular weight of 197.10 g/mol. Its IUPAC name is 3-bromothiane 1-oxide.

Molecular Properties

Compound Name3-bromothiane 1-oxide
PubChem CID91654527
Molecular FormulaC5H9BrOS
Molecular Weight197.10 g/mol
Exact Mass195.96
IUPAC Name3-bromothiane 1-oxide
SMILESO=S1CCCC(Br)C1
InChIInChI=1S/C5H9BrOS/c6-5-2-1-3-8(7)4-5/h5H,1-4H2
InChIKeyWQMKSTDVFKPDJB-UHFFFAOYSA-N
XLogP1.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromothiane 1-oxide?
The IUPAC name of 3-bromothiane 1-oxide (CID 91654527) is 3-bromothiane 1-oxide.
What is the SMILES notation for 3-bromothiane 1-oxide?
The canonical SMILES for 3-bromothiane 1-oxide is O=S1CCCC(Br)C1.
What is the InChIKey of 3-bromothiane 1-oxide?
The InChIKey is WQMKSTDVFKPDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrOS/c6-5-2-1-3-8(7)4-5/h5H,1-4H2.
What are the key properties of 3-bromothiane 1-oxide?
3-bromothiane 1-oxide has a molecular weight of 197.10 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothiane 1-oxide is sourced from PubChem (CID 91654527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).