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

C18H18N4S2 — CID 11256751

IUPAC4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
SMILESCCc1c(C#N)c(C#N)c(CC)c(SCCC#N)c1SCCC#N
InChIInChI=1S/C18H18N4S2/c1-3-13-15(11-21)16(12-22)14(4-2)18(24-10-6-8-20)17(13)23-9-5-7-19/h3-6,9-10H2,1-2H3
InChIKeyAMYKXRAAPPGDQW-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.57
Rot. Bonds8

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

4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile (PubChem CID 11256751) has the molecular formula C18H18N4S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
PubChem CID11256751
Molecular FormulaC18H18N4S2
Molecular Weight354.50 g/mol
Exact Mass354.10
IUPAC Name4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
SMILESCCc1c(C#N)c(C#N)c(CC)c(SCCC#N)c1SCCC#N
InChIInChI=1S/C18H18N4S2/c1-3-13-15(11-21)16(12-22)14(4-2)18(24-10-6-8-20)17(13)23-9-5-7-19/h3-6,9-10H2,1-2H3
InChIKeyAMYKXRAAPPGDQW-UHFFFAOYSA-N
XLogP4.57
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile (CID 11256751) is 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile is CCc1c(C#N)c(C#N)c(CC)c(SCCC#N)c1SCCC#N.
What is the InChIKey of 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
The InChIKey is AMYKXRAAPPGDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S2/c1-3-13-15(11-21)16(12-22)14(4-2)18(24-10-6-8-20)17(13)23-9-5-7-19/h3-6,9-10H2,1-2H3.
What are the key properties of 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile?
4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile has a molecular weight of 354.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-cyanoethylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 11256751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).