4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione

C13H12O4S — CID 3079334

IUPAC4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C13H12O4S/c1-7-6-9-10(14)2-3-11(15)12(9)8-4-5-18(16,17)13(7)8/h2-3,8H,4-6H2,1H3
InChIKeyMVIZUMXFVADBOJ-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.10
Rot. Bonds

About 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione

4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione (PubChem CID 3079334) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione.

Molecular Properties

Compound Name4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione
PubChem CID3079334
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione
SMILESCC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C13H12O4S/c1-7-6-9-10(14)2-3-11(15)12(9)8-4-5-18(16,17)13(7)8/h2-3,8H,4-6H2,1H3
InChIKeyMVIZUMXFVADBOJ-UHFFFAOYSA-N
XLogP1.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione?
The IUPAC name of 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione (CID 3079334) is 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione.
What is the SMILES notation for 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione?
The canonical SMILES for 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione is CC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C=CC2=O.
What is the InChIKey of 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione?
The InChIKey is MVIZUMXFVADBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-7-6-9-10(14)2-3-11(15)12(9)8-4-5-18(16,17)13(7)8/h2-3,8H,4-6H2,1H3.
What are the key properties of 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione?
4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione has a molecular weight of 264.30 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione is sourced from PubChem (CID 3079334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).