3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide

C8H12BrF3O3S — CID 114774781

IUPAC3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(OCCCC(F)(F)F)C1
InChIInChI=1S/C8H12BrF3O3S/c9-6-4-16(13,14)5-7(6)15-3-1-2-8(10,11)12/h6-7H,1-5H2
InChIKeyZTJLQYJPJJRDNT-UHFFFAOYSA-N
MW325.15 g/mol
LogP1.91
Rot. Bonds4

About 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide

3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide (PubChem CID 114774781) has the molecular formula C8H12BrF3O3S and a molecular weight of 325.15 g/mol. Its IUPAC name is 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide
PubChem CID114774781
Molecular FormulaC8H12BrF3O3S
Molecular Weight325.15 g/mol
Exact Mass323.96
IUPAC Name3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(OCCCC(F)(F)F)C1
InChIInChI=1S/C8H12BrF3O3S/c9-6-4-16(13,14)5-7(6)15-3-1-2-8(10,11)12/h6-7H,1-5H2
InChIKeyZTJLQYJPJJRDNT-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 51.91
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-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide (CID 114774781) is 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide is O=S1(=O)CC(Br)C(OCCCC(F)(F)F)C1.
What is the InChIKey of 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide?
The InChIKey is ZTJLQYJPJJRDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3O3S/c9-6-4-16(13,14)5-7(6)15-3-1-2-8(10,11)12/h6-7H,1-5H2.
What are the key properties of 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide?
3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide has a molecular weight of 325.15 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4,4-trifluorobutoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 114774781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).