4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene

C11H8OS2 — CID 134890992

IUPAC4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=CC2=S(OC=C2c2ccccc2)S1
InChIInChI=1S/C11H8OS2/c1-2-4-9(5-3-1)10-8-12-14-11(10)6-7-13-14/h1-8H
InChIKeyWQDNIEWRTZAXHE-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.59
Rot. Bonds1

About 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene

4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134890992) has the molecular formula C11H8OS2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134890992
Molecular FormulaC11H8OS2
Molecular Weight220.32 g/mol
Exact Mass220.00
IUPAC Name4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=CC2=S(OC=C2c2ccccc2)S1
InChIInChI=1S/C11H8OS2/c1-2-4-9(5-3-1)10-8-12-14-11(10)6-7-13-14/h1-8H
InChIKeyWQDNIEWRTZAXHE-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134890992) is 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is C1=CC2=S(OC=C2c2ccccc2)S1.
What is the InChIKey of 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is WQDNIEWRTZAXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8OS2/c1-2-4-9(5-3-1)10-8-12-14-11(10)6-7-13-14/h1-8H.
What are the key properties of 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 220.32 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-oxa-1λ4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134890992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).