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

C20H15NOS — CID 166447565

IUPAC(2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESO=[S@]1(c2ccccc2)=NC(c2ccccc2)=Cc2ccccc21
InChIInChI=1S/C20H15NOS/c22-23(18-12-5-2-6-13-18)20-14-8-7-11-17(20)15-19(21-23)16-9-3-1-4-10-16/h1-15H/t23-/m0/s1
InChIKeyUNXOTCYAXPHGAC-QHCPKHFHSA-N
MW317.41 g/mol
LogP5.08
Rot. Bonds2

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

(2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 166447565) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name(2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID166447565
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name(2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESO=[S@]1(c2ccccc2)=NC(c2ccccc2)=Cc2ccccc21
InChIInChI=1S/C20H15NOS/c22-23(18-12-5-2-6-13-18)20-14-8-7-11-17(20)15-19(21-23)16-9-3-1-4-10-16/h1-15H/t23-/m0/s1
InChIKeyUNXOTCYAXPHGAC-QHCPKHFHSA-N
XLogP5.08
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 ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 166447565) is (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is O=[S@]1(c2ccccc2)=NC(c2ccccc2)=Cc2ccccc21.
What is the InChIKey of (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is UNXOTCYAXPHGAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C20H15NOS/c22-23(18-12-5-2-6-13-18)20-14-8-7-11-17(20)15-19(21-23)16-9-3-1-4-10-16/h1-15H/t23-/m0/s1.
What are the key properties of (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
(2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 317.41 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diphenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 166447565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).