2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene

C21H15Cl2F3S — CID 91403989

IUPAC2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene
SMILESFC(F)(F)c1cccc(C(SCc2ccc(Cl)cc2Cl)c2ccccc2)c1
InChIInChI=1S/C21H15Cl2F3S/c22-18-10-9-16(19(23)12-18)13-27-20(14-5-2-1-3-6-14)15-7-4-8-17(11-15)21(24,25)26/h1-12,20H,13H2
InChIKeyVCGAEIQPHRYJIS-UHFFFAOYSA-N
MW427.32 g/mol
LogP8.03
Rot. Bonds5

About 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene

2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene (PubChem CID 91403989) has the molecular formula C21H15Cl2F3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene
PubChem CID91403989
Molecular FormulaC21H15Cl2F3S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene
SMILESFC(F)(F)c1cccc(C(SCc2ccc(Cl)cc2Cl)c2ccccc2)c1
InChIInChI=1S/C21H15Cl2F3S/c22-18-10-9-16(19(23)12-18)13-27-20(14-5-2-1-3-6-14)15-7-4-8-17(11-15)21(24,25)26/h1-12,20H,13H2
InChIKeyVCGAEIQPHRYJIS-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-Dichloro-1-(((2,4-dichlorobenzyl)thio)methyl)benzene
CID 223826
1-[(2,6-Dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
CID 2807415
1-(1-Benzylsulfanyl-2,2-difluoroethenyl)-4-chlorobenzene
CID 176422328
2,4-Dichloro-1-(trifluoromethylsulfanylmethyl)benzene
CID 176438255
1-[(4-Chlorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022779
2,4-Dichloro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 47022780
1,3-Dichloro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 51113115
4-Chlorobenzyl 2-chloro-6-fluorobenzyl sulfide
CID 580402
1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene
CID 11537837
1-chloro-4-[[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylmethyl]benzene
CID 101766109
2,4-Dichloro-1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]benzene
CID 57180833
1,3-Dichloro-2-[(2,6-difluorophenyl)methylsulfanylmethyl]benzene
CID 59882014

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene?
The IUPAC name of 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene (CID 91403989) is 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene.
What is the SMILES notation for 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene?
The canonical SMILES for 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene is FC(F)(F)c1cccc(C(SCc2ccc(Cl)cc2Cl)c2ccccc2)c1.
What is the InChIKey of 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene?
The InChIKey is VCGAEIQPHRYJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3S/c22-18-10-9-16(19(23)12-18)13-27-20(14-5-2-1-3-6-14)15-7-4-8-17(11-15)21(24,25)26/h1-12,20H,13H2.
What are the key properties of 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene?
2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene has a molecular weight of 427.32 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene is sourced from PubChem (CID 91403989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).