4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C16H20OS2 — CID 134451270

IUPAC4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC(C)(C)c1cc2oc3cc(C(C)(C)C)sc3c2s1
InChIInChI=1S/C16H20OS2/c1-15(2,3)11-7-9-13(18-11)14-10(17-9)8-12(19-14)16(4,5)6/h7-8H,1-6H3
InChIKeyANBKVKISQBYQKW-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.30
Rot. Bonds

About 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 134451270) has the molecular formula C16H20OS2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID134451270
Molecular FormulaC16H20OS2
Molecular Weight292.47 g/mol
Exact Mass292.10
IUPAC Name4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC(C)(C)c1cc2oc3cc(C(C)(C)C)sc3c2s1
InChIInChI=1S/C16H20OS2/c1-15(2,3)11-7-9-13(18-11)14-10(17-9)8-12(19-14)16(4,5)6/h7-8H,1-6H3
InChIKeyANBKVKISQBYQKW-UHFFFAOYSA-N
XLogP6.30
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 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 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 134451270) is 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CC(C)(C)c1cc2oc3cc(C(C)(C)C)sc3c2s1.
What is the InChIKey of 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is ANBKVKISQBYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS2/c1-15(2,3)11-7-9-13(18-11)14-10(17-9)8-12(19-14)16(4,5)6/h7-8H,1-6H3.
What are the key properties of 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 292.47 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 134451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).