1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene

C17H13Cl2F3O2S — CID 21466406

IUPAC1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene
SMILESCSc1ccccc1Oc1ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13Cl2F3O2S/c1-25-15-5-3-2-4-14(15)24-11-6-7-13(23-9-8-16(18)19)12(10-11)17(20,21)22/h2-8,10H,9H2,1H3
InChIKeyFAAICHNWIRFUDI-UHFFFAOYSA-N
MW409.26 g/mol
LogP6.92
Rot. Bonds6

About 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene

1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene (PubChem CID 21466406) has the molecular formula C17H13Cl2F3O2S and a molecular weight of 409.26 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene
PubChem CID21466406
Molecular FormulaC17H13Cl2F3O2S
Molecular Weight409.26 g/mol
Exact Mass408.00
IUPAC Name1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene
SMILESCSc1ccccc1Oc1ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13Cl2F3O2S/c1-25-15-5-3-2-4-14(15)24-11-6-7-13(23-9-8-16(18)19)12(10-11)17(20,21)22/h2-8,10H,9H2,1H3
InChIKeyFAAICHNWIRFUDI-UHFFFAOYSA-N
XLogP6.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene
CID 21466330
4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63648643
4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
CID 21466573
(1R)-1-[4-(2-methylsulfanylphenoxy)phenyl]ethanol
CID 63647665
2-[2-tert-butyl-4-(3,3-dichloroprop-2-enoxy)phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
CID 21466411
2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine
CID 21466193
1-bromo-5-(3,3-dichloroprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene
CID 18725418
2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
CID 55246542
2-[4-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 63802833
[2-methyl-4-(2-methylsulfanylphenoxy)phenyl]methanamine
CID 63647338
1,3-dichloro-5-[3-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]benzene
CID 21466190
2-(3,3-dichloroprop-2-enoxy)aniline
CID 164664249

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene (CID 21466406) is 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene is CSc1ccccc1Oc1ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene?
The InChIKey is FAAICHNWIRFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3O2S/c1-25-15-5-3-2-4-14(15)24-11-6-7-13(23-9-8-16(18)19)12(10-11)17(20,21)22/h2-8,10H,9H2,1H3.
What are the key properties of 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene?
1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene has a molecular weight of 409.26 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enoxy)-4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21466406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).