3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane

C12H12BrF3OS — CID 83189969

IUPAC3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane
SMILESFC(F)(F)Oc1ccc(CC2CSCC2Br)cc1
InChIInChI=1S/C12H12BrF3OS/c13-11-7-18-6-9(11)5-8-1-3-10(4-2-8)17-12(14,15)16/h1-4,9,11H,5-7H2
InChIKeyQLCDEEKEWNDLFP-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.25
Rot. Bonds3

About 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane

3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane (PubChem CID 83189969) has the molecular formula C12H12BrF3OS and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane
PubChem CID83189969
Molecular FormulaC12H12BrF3OS
Molecular Weight341.19 g/mol
Exact Mass339.97
IUPAC Name3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane
SMILESFC(F)(F)Oc1ccc(CC2CSCC2Br)cc1
InChIInChI=1S/C12H12BrF3OS/c13-11-7-18-6-9(11)5-8-1-3-10(4-2-8)17-12(14,15)16/h1-4,9,11H,5-7H2
InChIKeyQLCDEEKEWNDLFP-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 106778601
N-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 64505434
1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 105136631
1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 79973094
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
fluoro-[[4-(trifluoromethoxy)phenyl]methyl]azanide
CID 154106189
4-[(4-bromophenyl)methyl]thiolan-3-amine
CID 83197022
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046463
3-cyclopentyloxy-2-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 141080634
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexanamine
CID 126728159

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane?
The IUPAC name of 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane (CID 83189969) is 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane.
What is the SMILES notation for 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane?
The canonical SMILES for 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane is FC(F)(F)Oc1ccc(CC2CSCC2Br)cc1.
What is the InChIKey of 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane?
The InChIKey is QLCDEEKEWNDLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3OS/c13-11-7-18-6-9(11)5-8-1-3-10(4-2-8)17-12(14,15)16/h1-4,9,11H,5-7H2.
What are the key properties of 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane?
3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane has a molecular weight of 341.19 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(trifluoromethoxy)phenyl]methyl]thiolane is sourced from PubChem (CID 83189969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).