4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile

C26H24N2S2 — CID 11350859

IUPAC4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
SMILESCCc1c(C#N)c(C#N)c(CC)c(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C26H24N2S2/c1-3-21-23(15-27)24(16-28)22(4-2)26(30-18-20-13-9-6-10-14-20)25(21)29-17-19-11-7-5-8-12-19/h5-14H,3-4,17-18H2,1-2H3
InChIKeyQUJIRNTUWGCWIW-UHFFFAOYSA-N
MW428.63 g/mol
LogP7.14
Rot. Bonds8

About 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile

4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile (PubChem CID 11350859) has the molecular formula C26H24N2S2 and a molecular weight of 428.63 g/mol. Its IUPAC name is 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
PubChem CID11350859
Molecular FormulaC26H24N2S2
Molecular Weight428.63 g/mol
Exact Mass428.14
IUPAC Name4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
SMILESCCc1c(C#N)c(C#N)c(CC)c(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C26H24N2S2/c1-3-21-23(15-27)24(16-28)22(4-2)26(30-18-20-13-9-6-10-14-20)25(21)29-17-19-11-7-5-8-12-19/h5-14H,3-4,17-18H2,1-2H3
InChIKeyQUJIRNTUWGCWIW-UHFFFAOYSA-N
XLogP7.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile (CID 11350859) is 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile is CCc1c(C#N)c(C#N)c(CC)c(SCc2ccccc2)c1SCc1ccccc1.
What is the InChIKey of 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
The InChIKey is QUJIRNTUWGCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2S2/c1-3-21-23(15-27)24(16-28)22(4-2)26(30-18-20-13-9-6-10-14-20)25(21)29-17-19-11-7-5-8-12-19/h5-14H,3-4,17-18H2,1-2H3.
What are the key properties of 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile has a molecular weight of 428.63 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 11350859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).