3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide

C20H15NOS — CID 11771502

IUPAC3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
SMILESO=S1(c2ccccc2)=Nc2ccccc2C(c2ccccc2)=C1
InChIInChI=1S/C20H15NOS/c22-23(17-11-5-2-6-12-17)15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21-23/h1-15H
InChIKeyDIVNPOPZIBLQBV-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.25
Rot. Bonds2

About 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide

3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide (PubChem CID 11771502) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide.

Molecular Properties

Compound Name3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
PubChem CID11771502
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
SMILESO=S1(c2ccccc2)=Nc2ccccc2C(c2ccccc2)=C1
InChIInChI=1S/C20H15NOS/c22-23(17-11-5-2-6-12-17)15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21-23/h1-15H
InChIKeyDIVNPOPZIBLQBV-UHFFFAOYSA-N
XLogP5.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
The IUPAC name of 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide (CID 11771502) is 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide.
What is the SMILES notation for 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
The canonical SMILES for 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide is O=S1(c2ccccc2)=Nc2ccccc2C(c2ccccc2)=C1.
What is the InChIKey of 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
The InChIKey is DIVNPOPZIBLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c22-23(17-11-5-2-6-12-17)15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21-23/h1-15H.
What are the key properties of 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide has a molecular weight of 317.41 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide is sourced from PubChem (CID 11771502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).