7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione

C14H10O3S — CID 20717960

IUPAC7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione
SMILESCOCc1ccc2c(c1)C(=O)c1sccc1C2=O
InChIInChI=1S/C14H10O3S/c1-17-7-8-2-3-9-11(6-8)13(16)14-10(12(9)15)4-5-18-14/h2-6H,7H2,1H3
InChIKeyYIYXZMJKHPRGPM-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.67
Rot. Bonds2

About 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione

7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione (PubChem CID 20717960) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione
PubChem CID20717960
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione
SMILESCOCc1ccc2c(c1)C(=O)c1sccc1C2=O
InChIInChI=1S/C14H10O3S/c1-17-7-8-2-3-9-11(6-8)13(16)14-10(12(9)15)4-5-18-14/h2-6H,7H2,1H3
InChIKeyYIYXZMJKHPRGPM-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione (CID 20717960) is 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione is COCc1ccc2c(c1)C(=O)c1sccc1C2=O.
What is the InChIKey of 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione?
The InChIKey is YIYXZMJKHPRGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c1-17-7-8-2-3-9-11(6-8)13(16)14-10(12(9)15)4-5-18-14/h2-6H,7H2,1H3.
What are the key properties of 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione?
7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione has a molecular weight of 258.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)benzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 20717960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).