8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

C16H18BrF3O2S — CID 146380782

IUPAC8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)c1cc(Br)ccc1SCC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H18BrF3O2S/c17-12-1-2-14(13(9-12)16(18,19)20)23-10-11-3-5-15(6-4-11)21-7-8-22-15/h1-2,9,11H,3-8,10H2
InChIKeyMKAJWEJXORJERY-UHFFFAOYSA-N
MW411.28 g/mol
LogP5.49
Rot. Bonds3

About 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146380782) has the molecular formula C16H18BrF3O2S and a molecular weight of 411.28 g/mol. Its IUPAC name is 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146380782
Molecular FormulaC16H18BrF3O2S
Molecular Weight411.28 g/mol
Exact Mass410.02
IUPAC Name8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)c1cc(Br)ccc1SCC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H18BrF3O2S/c17-12-1-2-14(13(9-12)16(18,19)20)23-10-11-3-5-15(6-4-11)21-7-8-22-15/h1-2,9,11H,3-8,10H2
InChIKeyMKAJWEJXORJERY-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146380782) is 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is FC(F)(F)c1cc(Br)ccc1SCC1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is MKAJWEJXORJERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3O2S/c17-12-1-2-14(13(9-12)16(18,19)20)23-10-11-3-5-15(6-4-11)21-7-8-22-15/h1-2,9,11H,3-8,10H2.
What are the key properties of 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 411.28 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146380782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).