4-(4-cyanophenyl)sulfanylbenzonitrile

C14H8N2S — CID 616861

IUPAC4-(4-cyanophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H8N2S/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H
InChIKeyAQNOYHFCRNPFGZ-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.58
Rot. Bonds2

About 4-(4-cyanophenyl)sulfanylbenzonitrile

4-(4-cyanophenyl)sulfanylbenzonitrile (PubChem CID 616861) has the molecular formula C14H8N2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-(4-cyanophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)sulfanylbenzonitrile
PubChem CID616861
Molecular FormulaC14H8N2S
Molecular Weight236.30 g/mol
Exact Mass236.04
IUPAC Name4-(4-cyanophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H8N2S/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H
InChIKeyAQNOYHFCRNPFGZ-UHFFFAOYSA-N
XLogP3.58
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(4-cyanophenyl)sulfanylbenzonitrile (CID 616861) is 4-(4-cyanophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(4-cyanophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)sulfanylbenzonitrile?
The InChIKey is AQNOYHFCRNPFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H.
What are the key properties of 4-(4-cyanophenyl)sulfanylbenzonitrile?
4-(4-cyanophenyl)sulfanylbenzonitrile has a molecular weight of 236.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 616861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).