dibenzothiophene-1-carbonitrile

C13H7NS — CID 86030010

IUPACdibenzothiophene-1-carbonitrile
SMILESN#Cc1cccc2sc3ccccc3c12
InChIInChI=1S/C13H7NS/c14-8-9-4-3-7-12-13(9)10-5-1-2-6-11(10)15-12/h1-7H
InChIKeyGFZXXSVCQXRSID-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.93
Rot. Bonds

About dibenzothiophene-1-carbonitrile

dibenzothiophene-1-carbonitrile (PubChem CID 86030010) has the molecular formula C13H7NS and a molecular weight of 209.27 g/mol. Its IUPAC name is dibenzothiophene-1-carbonitrile.

Molecular Properties

Compound Namedibenzothiophene-1-carbonitrile
PubChem CID86030010
Molecular FormulaC13H7NS
Molecular Weight209.27 g/mol
Exact Mass209.03
IUPAC Namedibenzothiophene-1-carbonitrile
SMILESN#Cc1cccc2sc3ccccc3c12
InChIInChI=1S/C13H7NS/c14-8-9-4-3-7-12-13(9)10-5-1-2-6-11(10)15-12/h1-7H
InChIKeyGFZXXSVCQXRSID-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dibenzothiophene-1-carbonitrile?
The IUPAC name of dibenzothiophene-1-carbonitrile (CID 86030010) is dibenzothiophene-1-carbonitrile.
What is the SMILES notation for dibenzothiophene-1-carbonitrile?
The canonical SMILES for dibenzothiophene-1-carbonitrile is N#Cc1cccc2sc3ccccc3c12.
What is the InChIKey of dibenzothiophene-1-carbonitrile?
The InChIKey is GFZXXSVCQXRSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NS/c14-8-9-4-3-7-12-13(9)10-5-1-2-6-11(10)15-12/h1-7H.
What are the key properties of dibenzothiophene-1-carbonitrile?
dibenzothiophene-1-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene-1-carbonitrile is sourced from PubChem (CID 86030010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).