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

C10H15Br2F3O3S — CID 106706646

IUPAC3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)COCC(F)(F)F)C1
InChIInChI=1S/C10H15Br2F3O3S/c11-4-9(5-12,6-18-7-10(13,14)15)8-1-2-19(16,17)3-8/h8H,1-7H2
InChIKeyHBQQKCCVMYZMCU-UHFFFAOYSA-N
MW432.10 g/mol
LogP2.78
Rot. Bonds6

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

3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 106706646) has the molecular formula C10H15Br2F3O3S and a molecular weight of 432.10 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
PubChem CID106706646
Molecular FormulaC10H15Br2F3O3S
Molecular Weight432.10 g/mol
Exact Mass429.91
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)COCC(F)(F)F)C1
InChIInChI=1S/C10H15Br2F3O3S/c11-4-9(5-12,6-18-7-10(13,14)15)8-1-2-19(16,17)3-8/h8H,1-7H2
InChIKeyHBQQKCCVMYZMCU-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.10
LogP ≤ 52.78
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-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide (CID 106706646) is 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)COCC(F)(F)F)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HBQQKCCVMYZMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br2F3O3S/c11-4-9(5-12,6-18-7-10(13,14)15)8-1-2-19(16,17)3-8/h8H,1-7H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 432.10 g/mol, XLogP of 2.78, 6 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-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 106706646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).