propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate

C16H12O5S — CID 118707764

IUPACpropan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
SMILESCC(C)OC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H12O5S/c1-7(2)21-16(20)11-6-9-13(18)8-4-3-5-10(17)12(8)14(19)15(9)22-11/h3-7,17H,1-2H3
InChIKeyVQIHFDBTEJOOKU-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.79
Rot. Bonds2

About propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate

propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate (PubChem CID 118707764) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
PubChem CID118707764
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Namepropan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
SMILESCC(C)OC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H12O5S/c1-7(2)21-16(20)11-6-9-13(18)8-4-3-5-10(17)12(8)14(19)15(9)22-11/h3-7,17H,1-2H3
InChIKeyVQIHFDBTEJOOKU-UHFFFAOYSA-N
XLogP2.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The IUPAC name of propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate (CID 118707764) is propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate.
What is the SMILES notation for propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The canonical SMILES for propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate is CC(C)OC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The InChIKey is VQIHFDBTEJOOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-7(2)21-16(20)11-6-9-13(18)8-4-3-5-10(17)12(8)14(19)15(9)22-11/h3-7,17H,1-2H3.
What are the key properties of propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate is sourced from PubChem (CID 118707764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).