propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate

C17H14O5S — CID 118707737

IUPACpropyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate
SMILESCCCOC(=O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O
InChIInChI=1S/C17H14O5S/c1-2-6-22-12(18)8-9-3-4-10-13(14(9)19)16(21)17-11(15(10)20)5-7-23-17/h3-5,7,19H,2,6,8H2,1H3
InChIKeyUGSCATGCOJYCKE-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.72
Rot. Bonds4

About propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate

propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate (PubChem CID 118707737) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate
PubChem CID118707737
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Namepropyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate
SMILESCCCOC(=O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O
InChIInChI=1S/C17H14O5S/c1-2-6-22-12(18)8-9-3-4-10-13(14(9)19)16(21)17-11(15(10)20)5-7-23-17/h3-5,7,19H,2,6,8H2,1H3
InChIKeyUGSCATGCOJYCKE-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.72
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 propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
The IUPAC name of propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate (CID 118707737) is propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate.
What is the SMILES notation for propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
The canonical SMILES for propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate is CCCOC(=O)Cc1ccc2c(c1O)C(=O)c1sccc1C2=O.
What is the InChIKey of propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
The InChIKey is UGSCATGCOJYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-2-6-22-12(18)8-9-3-4-10-13(14(9)19)16(21)17-11(15(10)20)5-7-23-17/h3-5,7,19H,2,6,8H2,1H3.
What are the key properties of propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate?
propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate has a molecular weight of 330.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(8-hydroxy-4,9-dioxobenzo[f][1]benzothiol-7-yl)acetate is sourced from PubChem (CID 118707737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).