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

C17H13Cl2F3O2S — CID 21466435

IUPAC1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene
SMILESCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13Cl2F3O2S/c1-23-11-2-4-12(5-3-11)25-13-6-7-15(24-9-8-16(18)19)14(10-13)17(20,21)22/h2-8,10H,9H2,1H3
InChIKeyJHWSZTNDQZDQMO-UHFFFAOYSA-N
MW409.26 g/mol
LogP6.56
Rot. Bonds6

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

1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene (PubChem CID 21466435) 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-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene
PubChem CID21466435
Molecular FormulaC17H13Cl2F3O2S
Molecular Weight409.26 g/mol
Exact Mass408.00
IUPAC Name1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene
SMILESCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13Cl2F3O2S/c1-23-11-2-4-12(5-3-11)25-13-6-7-15(24-9-8-16(18)19)14(10-13)17(20,21)22/h2-8,10H,9H2,1H3
InChIKeyJHWSZTNDQZDQMO-UHFFFAOYSA-N
XLogP6.56
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 ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Trifluoromethyl)(4-((4-((trifluoromethyl)thio)benzyl)oxy)phenyl)sulfane
CID 145991728
1-((4-Methoxyphenyl)thio)-4-(trifluoromethyl)benzene
CID 11289096
1-Methoxy-3-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 22761241
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
1-Methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene
CID 22761250
2-Methyl-4-(trifluoromethylthio)anisole
CID 117035916
2-Ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
CID 135024696
2-Ethenyl-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene
CID 135024700
(Z)-(1,1-difluoro-5-phenylpent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623267
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623307
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-methoxyphenyl)sulfane
CID 162623329
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(m-tolyl)sulfane
CID 162623344

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene (CID 21466435) is 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene is COc1ccc(Sc2ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is JHWSZTNDQZDQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3O2S/c1-23-11-2-4-12(5-3-11)25-13-6-7-15(24-9-8-16(18)19)14(10-13)17(20,21)22/h2-8,10H,9H2,1H3.
What are the key properties of 1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene?
1-(3,3-dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 409.26 g/mol, XLogP of 6.56, 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-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21466435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).