4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile

C24H36N2S2 — CID 11774382

IUPAC4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCCC
InChIInChI=1S/C24H36N2S2/c1-3-5-7-9-11-13-15-27-23-17-21(19-25)22(20-26)18-24(23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyDSZPHJYPCSFZCW-UHFFFAOYSA-N
MW416.70 g/mol
LogP8.34
Rot. Bonds16

About 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile

4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 11774382) has the molecular formula C24H36N2S2 and a molecular weight of 416.70 g/mol. Its IUPAC name is 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID11774382
Molecular FormulaC24H36N2S2
Molecular Weight416.70 g/mol
Exact Mass416.23
IUPAC Name4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCCC
InChIInChI=1S/C24H36N2S2/c1-3-5-7-9-11-13-15-27-23-17-21(19-25)22(20-26)18-24(23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyDSZPHJYPCSFZCW-UHFFFAOYSA-N
XLogP8.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(octylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile (CID 11774382) is 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile is CCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCCC.
What is the InChIKey of 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is DSZPHJYPCSFZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2S2/c1-3-5-7-9-11-13-15-27-23-17-21(19-25)22(20-26)18-24(23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile?
4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 416.70 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(octylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 11774382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).