4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene

C23H16OS2 — CID 632932

IUPAC4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=C(c2ccccc2)C2=S(O1)SC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C23H16OS2/c1-4-10-17(11-5-1)20-16-24-26-23(20)21(18-12-6-2-7-13-18)22(25-26)19-14-8-3-9-15-19/h1-16H
InChIKeyDAWYUACWUIVXFI-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.64
Rot. Bonds3

About 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene

4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 632932) has the molecular formula C23H16OS2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID632932
Molecular FormulaC23H16OS2
Molecular Weight372.51 g/mol
Exact Mass372.06
IUPAC Name4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=C(c2ccccc2)C2=S(O1)SC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C23H16OS2/c1-4-10-17(11-5-1)20-16-24-26-23(20)21(18-12-6-2-7-13-18)22(25-26)19-14-8-3-9-15-19/h1-16H
InChIKeyDAWYUACWUIVXFI-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.64
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 632932) is 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is C1=C(c2ccccc2)C2=S(O1)SC(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is DAWYUACWUIVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16OS2/c1-4-10-17(11-5-1)20-16-24-26-23(20)21(18-12-6-2-7-13-18)22(25-26)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 372.51 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-triphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 632932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).