3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C17H17NOS — CID 171974588

IUPAC3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccc4cnccc4c3)CC1CCC2
InChIInChI=1S/C17H17NOS/c19-20-16-2-1-3-17(20)10-15(9-16)12-4-5-14-11-18-7-6-13(14)8-12/h4-9,11,16-17H,1-3,10H2
InChIKeyBRQCBYMXQGFWKA-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.69
Rot. Bonds1

About 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171974588) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171974588
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccc4cnccc4c3)CC1CCC2
InChIInChI=1S/C17H17NOS/c19-20-16-2-1-3-17(20)10-15(9-16)12-4-5-14-11-18-7-6-13(14)8-12/h4-9,11,16-17H,1-3,10H2
InChIKeyBRQCBYMXQGFWKA-UHFFFAOYSA-N
XLogP3.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171974588) is 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is O=S1C2C=C(c3ccc4cnccc4c3)CC1CCC2.
What is the InChIKey of 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is BRQCBYMXQGFWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c19-20-16-2-1-3-17(20)10-15(9-16)12-4-5-14-11-18-7-6-13(14)8-12/h4-9,11,16-17H,1-3,10H2.
What are the key properties of 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 283.40 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171974588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).