1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene

C21H14BrClF2S — CID 68802817

IUPAC1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene
SMILESFc1ccc(/C=C(\Cc2ccc(Cl)cc2)Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H14BrClF2S/c22-16-4-9-19(10-5-16)26-20(11-14-1-6-17(23)7-2-14)12-15-3-8-18(24)13-21(15)25/h1-10,12-13H,11H2/b20-12+
InChIKeyZLSMLVGBKCXCJO-UDWIEESQSA-N
MW451.76 g/mol
LogP7.76
Rot. Bonds5

About 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene

1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene (PubChem CID 68802817) has the molecular formula C21H14BrClF2S and a molecular weight of 451.76 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene
PubChem CID68802817
Molecular FormulaC21H14BrClF2S
Molecular Weight451.76 g/mol
Exact Mass449.97
IUPAC Name1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene
SMILESFc1ccc(/C=C(\Cc2ccc(Cl)cc2)Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H14BrClF2S/c22-16-4-9-19(10-5-16)26-20(11-14-1-6-17(23)7-2-14)12-15-3-8-18(24)13-21(15)25/h1-10,12-13H,11H2/b20-12+
InChIKeyZLSMLVGBKCXCJO-UDWIEESQSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene (CID 68802817) is 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene is Fc1ccc(/C=C(\Cc2ccc(Cl)cc2)Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene?
The InChIKey is ZLSMLVGBKCXCJO-UDWIEESQSA-N. The full InChI is InChI=1S/C21H14BrClF2S/c22-16-4-9-19(10-5-16)26-20(11-14-1-6-17(23)7-2-14)12-15-3-8-18(24)13-21(15)25/h1-10,12-13H,11H2/b20-12+.
What are the key properties of 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene?
1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene has a molecular weight of 451.76 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene is sourced from PubChem (CID 68802817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).