(1R,3R)-3-bromothiane 1-oxide

C5H9BrOS — CID 99963955

IUPAC(1R,3R)-3-bromothiane 1-oxide
SMILESO=[S@@]1CCC[C@@H](Br)C1
InChIInChI=1S/C5H9BrOS/c6-5-2-1-3-8(7)4-5/h5H,1-4H2/t5-,8-/m1/s1
InChIKeyWQMKSTDVFKPDJB-SVGQVSJJSA-N
MW197.10 g/mol
LogP1.29
Rot. Bonds

About (1R,3R)-3-bromothiane 1-oxide

(1R,3R)-3-bromothiane 1-oxide (PubChem CID 99963955) has the molecular formula C5H9BrOS and a molecular weight of 197.10 g/mol. Its IUPAC name is (1R,3R)-3-bromothiane 1-oxide.

Molecular Properties

Compound Name(1R,3R)-3-bromothiane 1-oxide
PubChem CID99963955
Molecular FormulaC5H9BrOS
Molecular Weight197.10 g/mol
Exact Mass195.96
IUPAC Name(1R,3R)-3-bromothiane 1-oxide
SMILESO=[S@@]1CCC[C@@H](Br)C1
InChIInChI=1S/C5H9BrOS/c6-5-2-1-3-8(7)4-5/h5H,1-4H2/t5-,8-/m1/s1
InChIKeyWQMKSTDVFKPDJB-SVGQVSJJSA-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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Related Compounds

(3S)-3-bromothiane 1-oxide
CID 102249874
(2S)-2-bromothiolane 1-oxide
CID 130979840
ethane;1-(1-oxothian-3-yl)ethanone
CID 143261359
1-oxothiolan-3-ol
CID 54241219
(1S,3R)-1-oxothiolan-3-amine
CID 95566573
1-oxothiane-3,4-diol
CID 178007988
3-cyclohexyl-1,4-thiazepane 1-oxide
CID 104754920
3-(2H-pyran-6-yl)thiane 1-oxide
CID 57014029
1,3-dithiolane 1,3-dioxide
CID 12719671
3-propan-2-yl-1,4-thiazepane 1-oxide
CID 79395387
(2R)-2-chlorothiolane 1-oxide
CID 130663137
3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide
CID 166935086

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-bromothiane 1-oxide?
The IUPAC name of (1R,3R)-3-bromothiane 1-oxide (CID 99963955) is (1R,3R)-3-bromothiane 1-oxide.
What is the SMILES notation for (1R,3R)-3-bromothiane 1-oxide?
The canonical SMILES for (1R,3R)-3-bromothiane 1-oxide is O=[S@@]1CCC[C@@H](Br)C1.
What is the InChIKey of (1R,3R)-3-bromothiane 1-oxide?
The InChIKey is WQMKSTDVFKPDJB-SVGQVSJJSA-N. The full InChI is InChI=1S/C5H9BrOS/c6-5-2-1-3-8(7)4-5/h5H,1-4H2/t5-,8-/m1/s1.
What are the key properties of (1R,3R)-3-bromothiane 1-oxide?
(1R,3R)-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 (1R,3R)-3-bromothiane 1-oxide is sourced from PubChem (CID 99963955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).