3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile

C22H18BrNS — CID 164686249

IUPAC3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile
SMILESCSc1cc(-c2ccc(Br)cc2)c(Cc2ccccc2)c(C)c1C#N
InChIInChI=1S/C22H18BrNS/c1-15-19(12-16-6-4-3-5-7-16)20(13-22(25-2)21(15)14-24)17-8-10-18(23)11-9-17/h3-11,13H,12H2,1-2H3
InChIKeyBEPHDQSNCNRPCZ-UHFFFAOYSA-N
MW408.36 g/mol
LogP6.61
Rot. Bonds4

About 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile

3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile (PubChem CID 164686249) has the molecular formula C22H18BrNS and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile
PubChem CID164686249
Molecular FormulaC22H18BrNS
Molecular Weight408.36 g/mol
Exact Mass407.03
IUPAC Name3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile
SMILESCSc1cc(-c2ccc(Br)cc2)c(Cc2ccccc2)c(C)c1C#N
InChIInChI=1S/C22H18BrNS/c1-15-19(12-16-6-4-3-5-7-16)20(13-22(25-2)21(15)14-24)17-8-10-18(23)11-9-17/h3-11,13H,12H2,1-2H3
InChIKeyBEPHDQSNCNRPCZ-UHFFFAOYSA-N
XLogP6.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile?
The IUPAC name of 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile (CID 164686249) is 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile?
The canonical SMILES for 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile is CSc1cc(-c2ccc(Br)cc2)c(Cc2ccccc2)c(C)c1C#N.
What is the InChIKey of 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile?
The InChIKey is BEPHDQSNCNRPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNS/c1-15-19(12-16-6-4-3-5-7-16)20(13-22(25-2)21(15)14-24)17-8-10-18(23)11-9-17/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile?
3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile has a molecular weight of 408.36 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 164686249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).