7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione

C17H10O4S — CID 118707739

IUPAC7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione
SMILESO=C1c2ccsc2C(=O)c2c1ccc(Cc1ccco1)c2O
InChIInChI=1S/C17H10O4S/c18-14-9(8-10-2-1-6-21-10)3-4-11-13(14)16(20)17-12(15(11)19)5-7-22-17/h1-7,18H,8H2
InChIKeyKHCDWPJJOPZVIG-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.41
Rot. Bonds2

About 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione

7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione (PubChem CID 118707739) has the molecular formula C17H10O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione
PubChem CID118707739
Molecular FormulaC17H10O4S
Molecular Weight310.33 g/mol
Exact Mass310.03
IUPAC Name7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione
SMILESO=C1c2ccsc2C(=O)c2c1ccc(Cc1ccco1)c2O
InChIInChI=1S/C17H10O4S/c18-14-9(8-10-2-1-6-21-10)3-4-11-13(14)16(20)17-12(15(11)19)5-7-22-17/h1-7,18H,8H2
InChIKeyKHCDWPJJOPZVIG-UHFFFAOYSA-N
XLogP3.41
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione (CID 118707739) is 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione is O=C1c2ccsc2C(=O)c2c1ccc(Cc1ccco1)c2O.
What is the InChIKey of 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
The InChIKey is KHCDWPJJOPZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O4S/c18-14-9(8-10-2-1-6-21-10)3-4-11-13(14)16(20)17-12(15(11)19)5-7-22-17/h1-7,18H,8H2.
What are the key properties of 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione?
7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione has a molecular weight of 310.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-8-hydroxybenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 118707739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).