(5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide

C22H21NOS — CID 11759805

IUPAC(5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide
SMILESCc1ccc(S2(=O)=Nc3ccccc3[C@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H21NOS/c1-17-11-13-20(14-12-17)25(24)16-19(15-18-7-3-2-4-8-18)21-9-5-6-10-22(21)23-25/h2-14,19H,15-16H2,1H3/t19-,25?/m1/s1
InChIKeyRFOFMSZIYJIXCE-OEPVSBQMSA-N
MW347.48 g/mol
LogP5.49
Rot. Bonds3

About (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide

(5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide (PubChem CID 11759805) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide.

Molecular Properties

Compound Name(5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide
PubChem CID11759805
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name(5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide
SMILESCc1ccc(S2(=O)=Nc3ccccc3[C@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H21NOS/c1-17-11-13-20(14-12-17)25(24)16-19(15-18-7-3-2-4-8-18)21-9-5-6-10-22(21)23-25/h2-14,19H,15-16H2,1H3/t19-,25?/m1/s1
InChIKeyRFOFMSZIYJIXCE-OEPVSBQMSA-N
XLogP5.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-benzyl-1-ethyl-5-methyl-2,3-dihydroindole
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(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
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3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741259
(3S)-3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
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4-benzyl-3-methylcyclopent-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide?
The IUPAC name of (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide (CID 11759805) is (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide.
What is the SMILES notation for (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide?
The canonical SMILES for (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide is Cc1ccc(S2(=O)=Nc3ccccc3[C@H](Cc3ccccc3)C2)cc1.
What is the InChIKey of (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide?
The InChIKey is RFOFMSZIYJIXCE-OEPVSBQMSA-N. The full InChI is InChI=1S/C22H21NOS/c1-17-11-13-20(14-12-17)25(24)16-19(15-18-7-3-2-4-8-18)21-9-5-6-10-22(21)23-25/h2-14,19H,15-16H2,1H3/t19-,25?/m1/s1.
What are the key properties of (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide?
(5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide has a molecular weight of 347.48 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-(4-methylphenyl)-3λ6-thia-2-azabicyclo[4.4.0]deca-1(10),2,6,8-tetraene 3-oxide is sourced from PubChem (CID 11759805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).