3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one

C13H12OS2 — CID 1211739

IUPAC3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one
SMILESCc1sc(C)c2c1C(=O)c1c(C)sc(C)c1-2
InChIInChI=1S/C13H12OS2/c1-5-9-10-6(2)16-8(4)12(10)13(14)11(9)7(3)15-5/h1-4H3
InChIKeyASHDSBVWIDYUOZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.25
Rot. Bonds

About 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one

3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one (PubChem CID 1211739) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one.

Molecular Properties

Compound Name3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one
PubChem CID1211739
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one
SMILESCc1sc(C)c2c1C(=O)c1c(C)sc(C)c1-2
InChIInChI=1S/C13H12OS2/c1-5-9-10-6(2)16-8(4)12(10)13(14)11(9)7(3)15-5/h1-4H3
InChIKeyASHDSBVWIDYUOZ-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one?
The IUPAC name of 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one (CID 1211739) is 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one.
What is the SMILES notation for 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one?
The canonical SMILES for 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one is Cc1sc(C)c2c1C(=O)c1c(C)sc(C)c1-2.
What is the InChIKey of 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one?
The InChIKey is ASHDSBVWIDYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS2/c1-5-9-10-6(2)16-8(4)12(10)13(14)11(9)7(3)15-5/h1-4H3.
What are the key properties of 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one?
3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one has a molecular weight of 248.37 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11-tetramethyl-4,10-dithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraen-7-one is sourced from PubChem (CID 1211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).