4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one

C11H10OS2 — CID 70658584

IUPAC4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one
SMILESCC1=CC2C(=O)c3cc(C)sc3C2S1
InChIInChI=1S/C11H10OS2/c1-5-3-7-9(12)8-4-6(2)14-11(8)10(7)13-5/h3-4,7,10H,1-2H3
InChIKeyBVECSPFHIWFICA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.56
Rot. Bonds

About 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one

4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one (PubChem CID 70658584) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one.

Molecular Properties

Compound Name4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one
PubChem CID70658584
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one
SMILESCC1=CC2C(=O)c3cc(C)sc3C2S1
InChIInChI=1S/C11H10OS2/c1-5-3-7-9(12)8-4-6(2)14-11(8)10(7)13-5/h3-4,7,10H,1-2H3
InChIKeyBVECSPFHIWFICA-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one?
The IUPAC name of 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one (CID 70658584) is 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one.
What is the SMILES notation for 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one?
The canonical SMILES for 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one is CC1=CC2C(=O)c3cc(C)sc3C2S1.
What is the InChIKey of 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one?
The InChIKey is BVECSPFHIWFICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-5-3-7-9(12)8-4-6(2)14-11(8)10(7)13-5/h3-4,7,10H,1-2H3.
What are the key properties of 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one?
4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one has a molecular weight of 222.33 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),4,9-trien-7-one is sourced from PubChem (CID 70658584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).