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

C17H12OS2 — CID 626616

IUPAC6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=CC2=S(O1)SC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C17H12OS2/c1-3-7-13(8-4-1)16-15-11-12-18-20(15)19-17(16)14-9-5-2-6-10-14/h1-12H
InChIKeyUXQBLYDOSXFERF-UHFFFAOYSA-N
MW296.42 g/mol
LogP5.12
Rot. Bonds2

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

6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 626616) has the molecular formula C17H12OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID626616
Molecular FormulaC17H12OS2
Molecular Weight296.42 g/mol
Exact Mass296.03
IUPAC Name6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=CC2=S(O1)SC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C17H12OS2/c1-3-7-13(8-4-1)16-15-11-12-18-20(15)19-17(16)14-9-5-2-6-10-14/h1-12H
InChIKeyUXQBLYDOSXFERF-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 55.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 626616) is 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is C1=CC2=S(O1)SC(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is UXQBLYDOSXFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12OS2/c1-3-7-13(8-4-1)16-15-11-12-18-20(15)19-17(16)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 296.42 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 626616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).