8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene

C18H15NS2 — CID 134908501

IUPAC8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCN1C=C(c2ccccc2)C2=S1SC(c1ccccc1)=C2
InChIInChI=1S/C18H15NS2/c1-19-13-16(14-8-4-2-5-9-14)18-12-17(20-21(18)19)15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyOGYDBOGWCSGCCI-UHFFFAOYSA-N
MW309.46 g/mol
LogP5.03
Rot. Bonds2

About 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene

8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134908501) has the molecular formula C18H15NS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134908501
Molecular FormulaC18H15NS2
Molecular Weight309.46 g/mol
Exact Mass309.06
IUPAC Name8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCN1C=C(c2ccccc2)C2=S1SC(c1ccccc1)=C2
InChIInChI=1S/C18H15NS2/c1-19-13-16(14-8-4-2-5-9-14)18-12-17(20-21(18)19)15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyOGYDBOGWCSGCCI-UHFFFAOYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene with MolForge

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Related Compounds

(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
CID 134908547
3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 628245
7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 4284642
1-arsanyl-3-phenylpyrrole-2,5-dione
CID 173186546
1-methyl-2-methylidene-4-phenylquinoline
CID 14963015
1,2-dimethyl-3-phenylazirine
CID 45088049
cyclohexa-2,5-diene-1,4-dione;2-phenylcyclohexa-2,5-diene-1,4-dione
CID 158662900
2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 19008554
1,2,9,10-tetramethyl-4,7-diphenyl-2,9-dihydro-1,10-phenanthroline
CID 174367478
1,3-dimethyl-6-methylidene-2-phenylpyridine
CID 161180948
benzene;1,1'-biphenyl;ethane
CID 158550617
1,1'-biphenyl;molecular hydrogen
CID 173033571

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134908501) is 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene is CN1C=C(c2ccccc2)C2=S1SC(c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is OGYDBOGWCSGCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NS2/c1-19-13-16(14-8-4-2-5-9-14)18-12-17(20-21(18)19)15-10-6-3-7-11-15/h2-13H,1H3.
What are the key properties of 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene?
8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 309.46 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134908501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).