3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one

C8H8O3S — CID 70450456

IUPAC3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
SMILESCC1=CC2C(=O)C(C)=C1S2(=O)=O
InChIInChI=1S/C8H8O3S/c1-4-3-6-7(9)5(2)8(4)12(6,10)11/h3,6H,1-2H3
InChIKeyDTFPAKHCTVJAHA-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.59
Rot. Bonds

About 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one

3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one (PubChem CID 70450456) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one.

Molecular Properties

Compound Name3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
PubChem CID70450456
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
SMILESCC1=CC2C(=O)C(C)=C1S2(=O)=O
InChIInChI=1S/C8H8O3S/c1-4-3-6-7(9)5(2)8(4)12(6,10)11/h3,6H,1-2H3
InChIKeyDTFPAKHCTVJAHA-UHFFFAOYSA-N
XLogP0.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one?
The IUPAC name of 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one (CID 70450456) is 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one.
What is the SMILES notation for 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one?
The canonical SMILES for 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one is CC1=CC2C(=O)C(C)=C1S2(=O)=O.
What is the InChIKey of 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one?
The InChIKey is DTFPAKHCTVJAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-4-3-6-7(9)5(2)8(4)12(6,10)11/h3,6H,1-2H3.
What are the key properties of 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one?
3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one has a molecular weight of 184.22 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7,7-dioxo-7λ6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one is sourced from PubChem (CID 70450456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).