8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile

C18H16N2S — CID 155547679

IUPAC8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
SMILESN#Cc1cc2ccc(N3CCCCC3)cc2c2ccsc12
InChIInChI=1S/C18H16N2S/c19-12-14-10-13-4-5-15(20-7-2-1-3-8-20)11-17(13)16-6-9-21-18(14)16/h4-6,9-11H,1-3,7-8H2
InChIKeyHPMSDMPOTCITHY-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.92
Rot. Bonds1

About 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile

8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile (PubChem CID 155547679) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile.

Molecular Properties

Compound Name8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
PubChem CID155547679
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
SMILESN#Cc1cc2ccc(N3CCCCC3)cc2c2ccsc12
InChIInChI=1S/C18H16N2S/c19-12-14-10-13-4-5-15(20-7-2-1-3-8-20)11-17(13)16-6-9-21-18(14)16/h4-6,9-11H,1-3,7-8H2
InChIKeyHPMSDMPOTCITHY-UHFFFAOYSA-N
XLogP4.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
The IUPAC name of 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile (CID 155547679) is 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile.
What is the SMILES notation for 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
The canonical SMILES for 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile is N#Cc1cc2ccc(N3CCCCC3)cc2c2ccsc12.
What is the InChIKey of 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
The InChIKey is HPMSDMPOTCITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c19-12-14-10-13-4-5-15(20-7-2-1-3-8-20)11-17(13)16-6-9-21-18(14)16/h4-6,9-11H,1-3,7-8H2.
What are the key properties of 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile?
8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile has a molecular weight of 292.41 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile is sourced from PubChem (CID 155547679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).