3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione

C17H16O2S — CID 10978978

IUPAC3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione
SMILESCCCc1sc2c(c1CC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O2S/c1-3-7-13-10(4-2)14-15(18)11-8-5-6-9-12(11)16(19)17(14)20-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQCFDGXUZPHJLND-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.04
Rot. Bonds3

About 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione

3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione (PubChem CID 10978978) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione
PubChem CID10978978
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione
SMILESCCCc1sc2c(c1CC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O2S/c1-3-7-13-10(4-2)14-15(18)11-8-5-6-9-12(11)16(19)17(14)20-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQCFDGXUZPHJLND-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione (CID 10978978) is 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione is CCCc1sc2c(c1CC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione?
The InChIKey is QCFDGXUZPHJLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-3-7-13-10(4-2)14-15(18)11-8-5-6-9-12(11)16(19)17(14)20-13/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione?
3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione has a molecular weight of 284.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-propylbenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 10978978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).