(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide

C6H10Br2O3S — CID 10087452

IUPAC(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide
SMILESO=S1(=O)[C@H](CBr)COC[C@@H]1CBr
InChIInChI=1S/C6H10Br2O3S/c7-1-5-3-11-4-6(2-8)12(5,9)10/h5-6H,1-4H2/t5-,6+
InChIKeyYZIMNCBKPQCNHR-OLQVQODUSA-N
MW322.02 g/mol
LogP0.96
Rot. Bonds2

About (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide

(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide (PubChem CID 10087452) has the molecular formula C6H10Br2O3S and a molecular weight of 322.02 g/mol. Its IUPAC name is (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide
PubChem CID10087452
Molecular FormulaC6H10Br2O3S
Molecular Weight322.02 g/mol
Exact Mass319.87
IUPAC Name(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide
SMILESO=S1(=O)[C@H](CBr)COC[C@@H]1CBr
InChIInChI=1S/C6H10Br2O3S/c7-1-5-3-11-4-6(2-8)12(5,9)10/h5-6H,1-4H2/t5-,6+
InChIKeyYZIMNCBKPQCNHR-OLQVQODUSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Bromomethyl)-1,4lambda6-oxathiane-4,4-dione
CID 121597696
4-(2-Bromoethoxy)-1lambda6-thiane-1,1-dione
CID 132351109
3-(1-Bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 85079998
3,5-Bis(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 134996051
(3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 9974241
(2S,3S,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
CID 9974242
(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
CID 10088347
4-(3-Bromopropylsulfonyl)oxane
CID 62995869

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide?
The IUPAC name of (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide (CID 10087452) is (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide is O=S1(=O)[C@H](CBr)COC[C@@H]1CBr.
What is the InChIKey of (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide?
The InChIKey is YZIMNCBKPQCNHR-OLQVQODUSA-N. The full InChI is InChI=1S/C6H10Br2O3S/c7-1-5-3-11-4-6(2-8)12(5,9)10/h5-6H,1-4H2/t5-,6+.
What are the key properties of (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide?
(3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide has a molecular weight of 322.02 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-bis(bromomethyl)-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 10087452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).