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

C18H14OS2 — CID 628245

IUPAC3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCC1=C(c2ccccc2)C2=S(O1)SC(c1ccccc1)=C2
InChIInChI=1S/C18H14OS2/c1-13-18(15-10-6-3-7-11-15)17-12-16(20-21(17)19-13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyOFENEPDDKGGYNE-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.51
Rot. Bonds2

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

3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 628245) has the molecular formula C18H14OS2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID628245
Molecular FormulaC18H14OS2
Molecular Weight310.44 g/mol
Exact Mass310.05
IUPAC Name3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCC1=C(c2ccccc2)C2=S(O1)SC(c1ccccc1)=C2
InChIInChI=1S/C18H14OS2/c1-13-18(15-10-6-3-7-11-15)17-12-16(20-21(17)19-13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyOFENEPDDKGGYNE-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.51
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 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene with MolForge

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Related Compounds

7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 4284642
(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
CID 134908547
8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908501
4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 11014411
(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
CID 135051492
4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide
CID 139915920
2,5-dimethyl-3,6-diphenyl-1,4-dioxine
CID 86144116
2,5-dimethyl-4-phenylcyclopenta[b]pyrrole
CID 141001156
3-methyl-4-phenyl-2H-furan-5-one
CID 576159
4-methyl-2,3,6-triphenyl-2H-thiopyran
CID 15537466
3-tert-butyl-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 57155967
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 628245) is 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is CC1=C(c2ccccc2)C2=S(O1)SC(c1ccccc1)=C2.
What is the InChIKey of 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is OFENEPDDKGGYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS2/c1-13-18(15-10-6-3-7-11-15)17-12-16(20-21(17)19-13)14-8-4-2-5-9-14/h2-12H,1H3.
What are the key properties of 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 310.44 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 628245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).