ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate

C16H15NO2S — CID 69232624

IUPACethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate
SMILESCCOC(=O)C1CCc2sc3ccc(C#N)cc3c2C1
InChIInChI=1S/C16H15NO2S/c1-2-19-16(18)11-4-6-15-13(8-11)12-7-10(9-17)3-5-14(12)20-15/h3,5,7,11H,2,4,6,8H2,1H3
InChIKeyBBIUBTJBJTZVEC-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.44
Rot. Bonds2

About ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate

ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate (PubChem CID 69232624) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate
PubChem CID69232624
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Nameethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate
SMILESCCOC(=O)C1CCc2sc3ccc(C#N)cc3c2C1
InChIInChI=1S/C16H15NO2S/c1-2-19-16(18)11-4-6-15-13(8-11)12-7-10(9-17)3-5-14(12)20-15/h3,5,7,11H,2,4,6,8H2,1H3
InChIKeyBBIUBTJBJTZVEC-UHFFFAOYSA-N
XLogP3.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate?
The IUPAC name of ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate (CID 69232624) is ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate?
The canonical SMILES for ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate is CCOC(=O)C1CCc2sc3ccc(C#N)cc3c2C1.
What is the InChIKey of ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate?
The InChIKey is BBIUBTJBJTZVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-2-19-16(18)11-4-6-15-13(8-11)12-7-10(9-17)3-5-14(12)20-15/h3,5,7,11H,2,4,6,8H2,1H3.
What are the key properties of ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate?
ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-1,2,3,4-tetrahydrodibenzothiophene-2-carboxylate is sourced from PubChem (CID 69232624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).