2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile

C16H17NO2S — CID 171975131

IUPAC2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile
SMILESCOc1cccc(C2=CC3CCCC(C2)S3=O)c1C#N
InChIInChI=1S/C16H17NO2S/c1-19-16-7-3-6-14(15(16)10-17)11-8-12-4-2-5-13(9-11)20(12)18/h3,6-8,12-13H,2,4-5,9H2,1H3
InChIKeyJNTDVNZXGYCOJK-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.02
Rot. Bonds2

About 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile

2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile (PubChem CID 171975131) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile
PubChem CID171975131
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile
SMILESCOc1cccc(C2=CC3CCCC(C2)S3=O)c1C#N
InChIInChI=1S/C16H17NO2S/c1-19-16-7-3-6-14(15(16)10-17)11-8-12-4-2-5-13(9-11)20(12)18/h3,6-8,12-13H,2,4-5,9H2,1H3
InChIKeyJNTDVNZXGYCOJK-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile?
The IUPAC name of 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile (CID 171975131) is 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile.
What is the SMILES notation for 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile?
The canonical SMILES for 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile is COc1cccc(C2=CC3CCCC(C2)S3=O)c1C#N.
What is the InChIKey of 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile?
The InChIKey is JNTDVNZXGYCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-16-7-3-6-14(15(16)10-17)11-8-12-4-2-5-13(9-11)20(12)18/h3,6-8,12-13H,2,4-5,9H2,1H3.
What are the key properties of 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile?
2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile has a molecular weight of 287.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl)benzonitrile is sourced from PubChem (CID 171975131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).