3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide

C13H22Br2O3S — CID 79453187

IUPAC3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CC2CCOCC2)C1
InChIInChI=1S/C13H22Br2O3S/c14-9-13(10-15,7-11-1-4-18-5-2-11)12-3-6-19(16,17)8-12/h11-12H,1-10H2
InChIKeyXYCYJJKAHUVQEV-UHFFFAOYSA-N
MW418.19 g/mol
LogP3.01
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453187) has the molecular formula C13H22Br2O3S and a molecular weight of 418.19 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453187
Molecular FormulaC13H22Br2O3S
Molecular Weight418.19 g/mol
Exact Mass415.97
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CC2CCOCC2)C1
InChIInChI=1S/C13H22Br2O3S/c14-9-13(10-15,7-11-1-4-18-5-2-11)12-3-6-19(16,17)8-12/h11-12H,1-10H2
InChIKeyXYCYJJKAHUVQEV-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 53.01
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 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide (CID 79453187) is 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CC2CCOCC2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is XYCYJJKAHUVQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2O3S/c14-9-13(10-15,7-11-1-4-18-5-2-11)12-3-6-19(16,17)8-12/h11-12H,1-10H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 418.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).