2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

C20H20ClF3OS2 — CID 144945950

IUPAC2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCSc1ccc(Cl)c(C2CC(C)(Sc3cccc(C(F)(F)F)c3)CCO2)c1
InChIInChI=1S/C20H20ClF3OS2/c1-19(27-15-5-3-4-13(10-15)20(22,23)24)8-9-25-18(12-19)16-11-14(26-2)6-7-17(16)21/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyGNYANPLWJAOUNH-UHFFFAOYSA-N
MW432.96 g/mol
LogP7.48
Rot. Bonds4

About 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 144945950) has the molecular formula C20H20ClF3OS2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID144945950
Molecular FormulaC20H20ClF3OS2
Molecular Weight432.96 g/mol
Exact Mass432.06
IUPAC Name2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCSc1ccc(Cl)c(C2CC(C)(Sc3cccc(C(F)(F)F)c3)CCO2)c1
InChIInChI=1S/C20H20ClF3OS2/c1-19(27-15-5-3-4-13(10-15)20(22,23)24)8-9-25-18(12-19)16-11-14(26-2)6-7-17(16)21/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyGNYANPLWJAOUNH-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[3-Chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106806
4-[3-(3-Chloro-4-chloromethylphenylthio)-5-fluorophenyl]-4-methoxytetrahydropyran
CID 19379935
4-[[2-(4-Chlorophenyl)-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenylsulfanylbenzene
CID 20036696
2-(4-Chlorophenyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydrofuran
CID 91971988
(2R,4R)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432375
2-(4-Chlorophenyl)-4-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118432376
2-(2-Chloro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432378
cis-2-(4-chlorophenyl)-4-(3-(trifluoromethyl)phenylsulfonyl)tetrahydro-2H-pyran
CID 118432384
2-(4-Chlorophenyl)-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118432385
2-(4-chlorophenyl)-4-((2-ethyl-5-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran
CID 118432405
6-(4-Chlorophenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432407
2-(3-Chloro-4-fluoro-phenyl)-4-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118432411

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 144945950) is 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is CSc1ccc(Cl)c(C2CC(C)(Sc3cccc(C(F)(F)F)c3)CCO2)c1.
What is the InChIKey of 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is GNYANPLWJAOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3OS2/c1-19(27-15-5-3-4-13(10-15)20(22,23)24)8-9-25-18(12-19)16-11-14(26-2)6-7-17(16)21/h3-7,10-11,18H,8-9,12H2,1-2H3.
What are the key properties of 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 432.96 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylsulfanylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 144945950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).