4-octylsulfanylbenzene-1,2-dicarbonitrile

C16H20N2S — CID 11391634

IUPAC4-octylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H20N2S/c1-2-3-4-5-6-7-10-19-16-9-8-14(12-17)15(11-16)13-18/h8-9,11H,2-7,10H2,1H3
InChIKeyIDRPTJJXSGHOKP-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.88
Rot. Bonds8

About 4-octylsulfanylbenzene-1,2-dicarbonitrile

4-octylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 11391634) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-octylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-octylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID11391634
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name4-octylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H20N2S/c1-2-3-4-5-6-7-10-19-16-9-8-14(12-17)15(11-16)13-18/h8-9,11H,2-7,10H2,1H3
InChIKeyIDRPTJJXSGHOKP-UHFFFAOYSA-N
XLogP4.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-octylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-octylsulfanylbenzene-1,2-dicarbonitrile (CID 11391634) is 4-octylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-octylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-octylsulfanylbenzene-1,2-dicarbonitrile is CCCCCCCCSc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-octylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is IDRPTJJXSGHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-3-4-5-6-7-10-19-16-9-8-14(12-17)15(11-16)13-18/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 4-octylsulfanylbenzene-1,2-dicarbonitrile?
4-octylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 272.42 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 11391634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).