2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione

C14H8O4S — CID 118707727

IUPAC2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione
SMILESCC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C14H8O4S/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-5,16H,1H3
InChIKeySRWBROVNYMFWDM-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.43
Rot. Bonds1

About 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione

2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione (PubChem CID 118707727) has the molecular formula C14H8O4S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione
PubChem CID118707727
Molecular FormulaC14H8O4S
Molecular Weight272.28 g/mol
Exact Mass272.01
IUPAC Name2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione
SMILESCC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C14H8O4S/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-5,16H,1H3
InChIKeySRWBROVNYMFWDM-UHFFFAOYSA-N
XLogP2.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid
CID 118707762
8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione
CID 118707760
8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione
CID 127026853
1-[5-(3-fluoro-2-methylphenyl)-4-methylthiophen-2-yl]ethanone
CID 115002911
CID 158452185
CID 158452185
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione (CID 118707727) is 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione is CC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
The InChIKey is SRWBROVNYMFWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-5,16H,1H3.
What are the key properties of 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione has a molecular weight of 272.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 118707727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).