4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile

C23H17Br2NS — CID 135221956

IUPAC4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC(C=Cc2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br2NS/c24-21-10-5-17(6-11-21)7-14-23(20-8-12-22(25)13-9-20)27-16-19-3-1-18(15-26)2-4-19/h1-14,23H,16H2
InChIKeyLTTOPTBJRWKEJO-UHFFFAOYSA-N
MW499.27 g/mol
LogP7.77
Rot. Bonds6

About 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile

4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile (PubChem CID 135221956) has the molecular formula C23H17Br2NS and a molecular weight of 499.27 g/mol. Its IUPAC name is 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile
PubChem CID135221956
Molecular FormulaC23H17Br2NS
Molecular Weight499.27 g/mol
Exact Mass496.94
IUPAC Name4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC(C=Cc2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br2NS/c24-21-10-5-17(6-11-21)7-14-23(20-8-12-22(25)13-9-20)27-16-19-3-1-18(15-26)2-4-19/h1-14,23H,16H2
InChIKeyLTTOPTBJRWKEJO-UHFFFAOYSA-N
XLogP7.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 102018905
1-bromo-4-[(Z)-3-[(Z)-3-(4-bromophenyl)-1-phenylprop-2-enyl]sulfanyl-3-phenylprop-1-enyl]benzene
CID 86588944
4-[3-(4-bromophenyl)-1-sulfinylprop-2-enyl]benzonitrile
CID 173093286
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
(E)-1,3-bis(4-bromophenyl)prop-2-en-1-ol
CID 24894592
4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
CID 146168388
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(1R,2S)-1-hydroxy-2,4-diphenylbut-3-enyl]benzonitrile
CID 134938938
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile (CID 135221956) is 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile is N#Cc1ccc(CSC(C=Cc2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile?
The InChIKey is LTTOPTBJRWKEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2NS/c24-21-10-5-17(6-11-21)7-14-23(20-8-12-22(25)13-9-20)27-16-19-3-1-18(15-26)2-4-19/h1-14,23H,16H2.
What are the key properties of 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile?
4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile has a molecular weight of 499.27 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(4-bromophenyl)prop-2-enylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 135221956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).