2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate

C14H10O4S2 — CID 70208757

IUPAC2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate
SMILESCC(=O)OCCc1cc2c(s1)C(=O)c1sccc1C2=O
InChIInChI=1S/C14H10O4S2/c1-7(15)18-4-2-8-6-10-11(16)9-3-5-19-13(9)12(17)14(10)20-8/h3,5-6H,2,4H2,1H3
InChIKeyAAIBDMBZSDHDQY-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.69
Rot. Bonds3

About 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate

2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate (PubChem CID 70208757) has the molecular formula C14H10O4S2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate
PubChem CID70208757
Molecular FormulaC14H10O4S2
Molecular Weight306.36 g/mol
Exact Mass306.00
IUPAC Name2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate
SMILESCC(=O)OCCc1cc2c(s1)C(=O)c1sccc1C2=O
InChIInChI=1S/C14H10O4S2/c1-7(15)18-4-2-8-6-10-11(16)9-3-5-19-13(9)12(17)14(10)20-8/h3,5-6H,2,4H2,1H3
InChIKeyAAIBDMBZSDHDQY-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate?
The IUPAC name of 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate (CID 70208757) is 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate.
What is the SMILES notation for 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate?
The canonical SMILES for 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate is CC(=O)OCCc1cc2c(s1)C(=O)c1sccc1C2=O.
What is the InChIKey of 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate?
The InChIKey is AAIBDMBZSDHDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2/c1-7(15)18-4-2-8-6-10-11(16)9-3-5-19-13(9)12(17)14(10)20-8/h3,5-6H,2,4H2,1H3.
What are the key properties of 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate?
2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate has a molecular weight of 306.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate is sourced from PubChem (CID 70208757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).