3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene

C15H9ClN2S3 — CID 4616311

IUPAC3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESClc1ccccc1C1=NC2=S(SC(c3ccccc3)=N2)S1
InChIInChI=1S/C15H9ClN2S3/c16-12-9-5-4-8-11(12)14-18-15-17-13(19-21(15)20-14)10-6-2-1-3-7-10/h1-9H
InChIKeyCZSLOTNLFOBKMM-UHFFFAOYSA-N
MW348.91 g/mol
LogP5.21
Rot. Bonds2

About 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene

3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 4616311) has the molecular formula C15H9ClN2S3 and a molecular weight of 348.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID4616311
Molecular FormulaC15H9ClN2S3
Molecular Weight348.91 g/mol
Exact Mass347.96
IUPAC Name3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESClc1ccccc1C1=NC2=S(SC(c3ccccc3)=N2)S1
InChIInChI=1S/C15H9ClN2S3/c16-12-9-5-4-8-11(12)14-18-15-17-13(19-21(15)20-14)10-6-2-1-3-7-10/h1-9H
InChIKeyCZSLOTNLFOBKMM-UHFFFAOYSA-N
XLogP5.21
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 4616311) is 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene is Clc1ccccc1C1=NC2=S(SC(c3ccccc3)=N2)S1.
What is the InChIKey of 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is CZSLOTNLFOBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S3/c16-12-9-5-4-8-11(12)14-18-15-17-13(19-21(15)20-14)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 348.91 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-phenyl-1λ4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 4616311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).