3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide

C11H17Br2F3O3S — CID 79453610

IUPAC3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCOCC(F)(F)F)C1
InChIInChI=1S/C11H17Br2F3O3S/c12-6-10(7-13,2-3-19-8-11(14,15)16)9-1-4-20(17,18)5-9/h9H,1-8H2
InChIKeyCLOCDYQGRWMDHT-UHFFFAOYSA-N
MW446.12 g/mol
LogP3.17
Rot. Bonds7

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

3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453610) has the molecular formula C11H17Br2F3O3S and a molecular weight of 446.12 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
PubChem CID79453610
Molecular FormulaC11H17Br2F3O3S
Molecular Weight446.12 g/mol
Exact Mass443.92
IUPAC Name3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCOCC(F)(F)F)C1
InChIInChI=1S/C11H17Br2F3O3S/c12-6-10(7-13,2-3-19-8-11(14,15)16)9-1-4-20(17,18)5-9/h9H,1-8H2
InChIKeyCLOCDYQGRWMDHT-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.12
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide (CID 79453610) is 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CCOCC(F)(F)F)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is CLOCDYQGRWMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2F3O3S/c12-6-10(7-13,2-3-19-8-11(14,15)16)9-1-4-20(17,18)5-9/h9H,1-8H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 446.12 g/mol, XLogP of 3.17, 7 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)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).