4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione

C14H16O4S — CID 14362086

IUPAC4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=CC(=O)C2CC(C)=C3C(CCS3(=O)=O)C2C1=O
InChIInChI=1S/C14H16O4S/c1-7-6-11(15)10-5-8(2)14-9(12(10)13(7)16)3-4-19(14,17)18/h6,9-10,12H,3-5H2,1-2H3
InChIKeyFUDIBAMJNGJWMN-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.43
Rot. Bonds

About 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione

4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione (PubChem CID 14362086) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione.

Molecular Properties

Compound Name4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
PubChem CID14362086
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=CC(=O)C2CC(C)=C3C(CCS3(=O)=O)C2C1=O
InChIInChI=1S/C14H16O4S/c1-7-6-11(15)10-5-8(2)14-9(12(10)13(7)16)3-4-19(14,17)18/h6,9-10,12H,3-5H2,1-2H3
InChIKeyFUDIBAMJNGJWMN-UHFFFAOYSA-N
XLogP1.43
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The IUPAC name of 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione (CID 14362086) is 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione.
What is the SMILES notation for 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The canonical SMILES for 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione is CC1=CC(=O)C2CC(C)=C3C(CCS3(=O)=O)C2C1=O.
What is the InChIKey of 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
The InChIKey is FUDIBAMJNGJWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-7-6-11(15)10-5-8(2)14-9(12(10)13(7)16)3-4-19(14,17)18/h6,9-10,12H,3-5H2,1-2H3.
What are the key properties of 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione?
4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione has a molecular weight of 280.34 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-3,3-dioxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiole-6,9-dione is sourced from PubChem (CID 14362086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).