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

C12H20Br2O3S — CID 79453103

IUPAC3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CC2CCCO2)C1
InChIInChI=1S/C12H20Br2O3S/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h10-11H,1-9H2
InChIKeyMBEJYCPVZDUEGZ-UHFFFAOYSA-N
MW404.16 g/mol
LogP2.77
Rot. Bonds5

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

3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453103) has the molecular formula C12H20Br2O3S and a molecular weight of 404.16 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453103
Molecular FormulaC12H20Br2O3S
Molecular Weight404.16 g/mol
Exact Mass401.95
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CC2CCCO2)C1
InChIInChI=1S/C12H20Br2O3S/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h10-11H,1-9H2
InChIKeyMBEJYCPVZDUEGZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 52.77
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-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide (CID 79453103) is 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CC2CCCO2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is MBEJYCPVZDUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2O3S/c13-8-12(9-14,6-11-2-1-4-17-11)10-3-5-18(15,16)7-10/h10-11H,1-9H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 404.16 g/mol, XLogP of 2.77, 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-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).