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

C22H19NOS — CID 166447564

IUPAC(2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCc1ccccc1[S@@]1(=O)=NC(c2ccccc2)=Cc2cccc(C)c21
InChIInChI=1S/C22H19NOS/c1-16-9-6-7-14-21(16)25(24)22-17(2)10-8-13-19(22)15-20(23-25)18-11-4-3-5-12-18/h3-15H,1-2H3/t25-/m0/s1
InChIKeyFLZLSBTVEVKYTO-VWLOTQADSA-N
MW345.47 g/mol
LogP5.70
Rot. Bonds2

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

(2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 166447564) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name(2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID166447564
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name(2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCc1ccccc1[S@@]1(=O)=NC(c2ccccc2)=Cc2cccc(C)c21
InChIInChI=1S/C22H19NOS/c1-16-9-6-7-14-21(16)25(24)22-17(2)10-8-13-19(22)15-20(23-25)18-11-4-3-5-12-18/h3-15H,1-2H3/t25-/m0/s1
InChIKeyFLZLSBTVEVKYTO-VWLOTQADSA-N
XLogP5.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.70
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)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 166447564) is (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is Cc1ccccc1[S@@]1(=O)=NC(c2ccccc2)=Cc2cccc(C)c21.
What is the InChIKey of (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is FLZLSBTVEVKYTO-VWLOTQADSA-N. The full InChI is InChI=1S/C22H19NOS/c1-16-9-6-7-14-21(16)25(24)22-17(2)10-8-13-19(22)15-20(23-25)18-11-4-3-5-12-18/h3-15H,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
(2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 345.47 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-methyl-2-(2-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 166447564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).