benzo[e][1]benzothiole-4,8-dicarbonitrile

C14H6N2S — CID 155566836

IUPACbenzo[e][1]benzothiole-4,8-dicarbonitrile
SMILESN#Cc1ccc2cc(C#N)c3sccc3c2c1
InChIInChI=1S/C14H6N2S/c15-7-9-1-2-10-6-11(8-16)14-12(3-4-17-14)13(10)5-9/h1-6H
InChIKeyAEMQIAYZNAVXMA-UHFFFAOYSA-N
MW234.28 g/mol
LogP3.80
Rot. Bonds

About benzo[e][1]benzothiole-4,8-dicarbonitrile

benzo[e][1]benzothiole-4,8-dicarbonitrile (PubChem CID 155566836) has the molecular formula C14H6N2S and a molecular weight of 234.28 g/mol. Its IUPAC name is benzo[e][1]benzothiole-4,8-dicarbonitrile.

Molecular Properties

Compound Namebenzo[e][1]benzothiole-4,8-dicarbonitrile
PubChem CID155566836
Molecular FormulaC14H6N2S
Molecular Weight234.28 g/mol
Exact Mass234.03
IUPAC Namebenzo[e][1]benzothiole-4,8-dicarbonitrile
SMILESN#Cc1ccc2cc(C#N)c3sccc3c2c1
InChIInChI=1S/C14H6N2S/c15-7-9-1-2-10-6-11(8-16)14-12(3-4-17-14)13(10)5-9/h1-6H
InChIKeyAEMQIAYZNAVXMA-UHFFFAOYSA-N
XLogP3.80
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzo[e][1]benzothiole-4,8-dicarbonitrile?
The IUPAC name of benzo[e][1]benzothiole-4,8-dicarbonitrile (CID 155566836) is benzo[e][1]benzothiole-4,8-dicarbonitrile.
What is the SMILES notation for benzo[e][1]benzothiole-4,8-dicarbonitrile?
The canonical SMILES for benzo[e][1]benzothiole-4,8-dicarbonitrile is N#Cc1ccc2cc(C#N)c3sccc3c2c1.
What is the InChIKey of benzo[e][1]benzothiole-4,8-dicarbonitrile?
The InChIKey is AEMQIAYZNAVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2S/c15-7-9-1-2-10-6-11(8-16)14-12(3-4-17-14)13(10)5-9/h1-6H.
What are the key properties of benzo[e][1]benzothiole-4,8-dicarbonitrile?
benzo[e][1]benzothiole-4,8-dicarbonitrile has a molecular weight of 234.28 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1]benzothiole-4,8-dicarbonitrile is sourced from PubChem (CID 155566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).