2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene

C18H13BrCl4O2S — CID 21466215

IUPAC2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene
SMILESClC(Cl)=CCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)c(Br)c2)cc1
InChIInChI=1S/C18H13BrCl4O2S/c19-15-11-14(5-6-16(15)25-10-8-18(22)23)26-13-3-1-12(2-4-13)24-9-7-17(20)21/h1-8,11H,9-10H2
InChIKeyRMNIKAZHCXUVJC-UHFFFAOYSA-N
MW515.08 g/mol
LogP8.00
Rot. Bonds8

About 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene

2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene (PubChem CID 21466215) has the molecular formula C18H13BrCl4O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene
PubChem CID21466215
Molecular FormulaC18H13BrCl4O2S
Molecular Weight515.08 g/mol
Exact Mass511.86
IUPAC Name2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene
SMILESClC(Cl)=CCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)c(Br)c2)cc1
InChIInChI=1S/C18H13BrCl4O2S/c19-15-11-14(5-6-16(15)25-10-8-18(22)23)26-13-3-1-12(2-4-13)24-9-7-17(20)21/h1-8,11H,9-10H2
InChIKeyRMNIKAZHCXUVJC-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene
CID 21466145
2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene
CID 21466341
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine
CID 139900585
1,3-dichloro-5-[3-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]benzene
CID 21466190
2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenol
CID 11346738
(2R)-3-(2-bromo-4-phenylsulfanylphenoxy)propane-1,2-diol;methanol
CID 143128499
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
CID 54296946
2-bromo-4-(4-bromophenyl)sulfanyl-1-methoxybenzene
CID 91877376
7-(3,3-dichloroprop-2-enoxy)naphthalen-2-ol
CID 139750751
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxybenzene
CID 18725396
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
CID 139900449

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene?
The IUPAC name of 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene (CID 21466215) is 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene?
The canonical SMILES for 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene is ClC(Cl)=CCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene?
The InChIKey is RMNIKAZHCXUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl4O2S/c19-15-11-14(5-6-16(15)25-10-8-18(22)23)26-13-3-1-12(2-4-13)24-9-7-17(20)21/h1-8,11H,9-10H2.
What are the key properties of 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene?
2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene has a molecular weight of 515.08 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene is sourced from PubChem (CID 21466215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).