3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide

C12H12BrF3O3S — CID 107105095

IUPAC3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C12H12BrF3O3S/c13-11(9-4-5-20(17,18)7-9)8-2-1-3-10(6-8)19-12(14,15)16/h1-3,6,9,11H,4-5,7H2
InChIKeyWFYFOYICRWAKBN-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.46
Rot. Bonds3

About 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide

3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide (PubChem CID 107105095) has the molecular formula C12H12BrF3O3S and a molecular weight of 373.19 g/mol. Its IUPAC name is 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide
PubChem CID107105095
Molecular FormulaC12H12BrF3O3S
Molecular Weight373.19 g/mol
Exact Mass371.96
IUPAC Name3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C12H12BrF3O3S/c13-11(9-4-5-20(17,18)7-9)8-2-1-3-10(6-8)19-12(14,15)16/h1-3,6,9,11H,4-5,7H2
InChIKeyWFYFOYICRWAKBN-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 105145834
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
1-[bromo(cyclopropyl)methoxy]-3-(trifluoromethoxy)benzene
CID 68762081
[2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethyl]hydrazine
CID 105305199
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
2-cyclopropyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 115854106
2-(oxolan-2-yl)-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918574
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
2-cyclopentylsulfanyl-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 65138818

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide (CID 107105095) is 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide?
The InChIKey is WFYFOYICRWAKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3S/c13-11(9-4-5-20(17,18)7-9)8-2-1-3-10(6-8)19-12(14,15)16/h1-3,6,9,11H,4-5,7H2.
What are the key properties of 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide?
3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide has a molecular weight of 373.19 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 107105095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).