8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane

C21H20BrF3O2S — CID 69210664

IUPAC8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)c1ccccc1SC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H20BrF3O2S/c22-16-7-5-15(6-8-16)19(9-11-20(12-10-19)26-13-14-27-20)28-18-4-2-1-3-17(18)21(23,24)25/h1-8H,9-14H2
InChIKeyKLIFLIJFRQTYDB-UHFFFAOYSA-N
MW473.35 g/mol
LogP6.77
Rot. Bonds3

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

8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane (PubChem CID 69210664) has the molecular formula C21H20BrF3O2S and a molecular weight of 473.35 g/mol. Its IUPAC name is 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
PubChem CID69210664
Molecular FormulaC21H20BrF3O2S
Molecular Weight473.35 g/mol
Exact Mass472.03
IUPAC Name8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)c1ccccc1SC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H20BrF3O2S/c22-16-7-5-15(6-8-16)19(9-11-20(12-10-19)26-13-14-27-20)28-18-4-2-1-3-17(18)21(23,24)25/h1-8H,9-14H2
InChIKeyKLIFLIJFRQTYDB-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.35
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane (CID 69210664) is 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane is FC(F)(F)c1ccccc1SC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is KLIFLIJFRQTYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3O2S/c22-16-7-5-15(6-8-16)19(9-11-20(12-10-19)26-13-14-27-20)28-18-4-2-1-3-17(18)21(23,24)25/h1-8H,9-14H2.
What are the key properties of 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane?
8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 473.35 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-8-[2-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 69210664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).