(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide

C7H12Br2O3S — CID 10088347

IUPAC(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
SMILESC[C@H]1OC[C@@H](CBr)S(=O)(=O)[C@H]1CBr
InChIInChI=1S/C7H12Br2O3S/c1-5-7(3-9)13(10,11)6(2-8)4-12-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyIPKABSHBYZFTNW-QYNIQEEDSA-N
MW336.05 g/mol
LogP1.35
Rot. Bonds2

About (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide

(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide (PubChem CID 10088347) has the molecular formula C7H12Br2O3S and a molecular weight of 336.05 g/mol. Its IUPAC name is (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
PubChem CID10088347
Molecular FormulaC7H12Br2O3S
Molecular Weight336.05 g/mol
Exact Mass333.89
IUPAC Name(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
SMILESC[C@H]1OC[C@@H](CBr)S(=O)(=O)[C@H]1CBr
InChIInChI=1S/C7H12Br2O3S/c1-5-7(3-9)13(10,11)6(2-8)4-12-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyIPKABSHBYZFTNW-QYNIQEEDSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.05
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
The IUPAC name of (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide (CID 10088347) is (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide is C[C@H]1OC[C@@H](CBr)S(=O)(=O)[C@H]1CBr.
What is the InChIKey of (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
The InChIKey is IPKABSHBYZFTNW-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H12Br2O3S/c1-5-7(3-9)13(10,11)6(2-8)4-12-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide has a molecular weight of 336.05 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 10088347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).