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

C12H10OS2 — CID 14224294

IUPAC4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCC1=COS2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C12H10OS2/c1-9-8-13-15-12(9)7-11(14-15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyBORCOFGMSKMQRX-UHFFFAOYSA-N
MW234.35 g/mol
LogP3.98
Rot. Bonds1

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

4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 14224294) has the molecular formula C12H10OS2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID14224294
Molecular FormulaC12H10OS2
Molecular Weight234.35 g/mol
Exact Mass234.02
IUPAC Name4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCC1=COS2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C12H10OS2/c1-9-8-13-15-12(9)7-11(14-15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyBORCOFGMSKMQRX-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 53.98
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-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 14224294) is 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is CC1=COS2=C1C=C(c1ccccc1)S2.
What is the InChIKey of 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is BORCOFGMSKMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS2/c1-9-8-13-15-12(9)7-11(14-15)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene?
4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 234.35 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-phenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 14224294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).