1-benzofuran-6,7-dithiol

C8H6OS2 — CID 167495645

IUPAC1-benzofuran-6,7-dithiol
SMILESSc1ccc2ccoc2c1S
InChIInChI=1S/C8H6OS2/c10-6-2-1-5-3-4-9-7(5)8(6)11/h1-4,10-11H
InChIKeyCFZKTYIJTQJFLZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP3.01
Rot. Bonds

About 1-benzofuran-6,7-dithiol

1-benzofuran-6,7-dithiol (PubChem CID 167495645) has the molecular formula C8H6OS2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-benzofuran-6,7-dithiol.

Molecular Properties

Compound Name1-benzofuran-6,7-dithiol
PubChem CID167495645
Molecular FormulaC8H6OS2
Molecular Weight182.27 g/mol
Exact Mass181.99
IUPAC Name1-benzofuran-6,7-dithiol
SMILESSc1ccc2ccoc2c1S
InChIInChI=1S/C8H6OS2/c10-6-2-1-5-3-4-9-7(5)8(6)11/h1-4,10-11H
InChIKeyCFZKTYIJTQJFLZ-UHFFFAOYSA-N
XLogP3.01
TPSA13.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-6,7-dithiol?
The IUPAC name of 1-benzofuran-6,7-dithiol (CID 167495645) is 1-benzofuran-6,7-dithiol.
What is the SMILES notation for 1-benzofuran-6,7-dithiol?
The canonical SMILES for 1-benzofuran-6,7-dithiol is Sc1ccc2ccoc2c1S.
What is the InChIKey of 1-benzofuran-6,7-dithiol?
The InChIKey is CFZKTYIJTQJFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6OS2/c10-6-2-1-5-3-4-9-7(5)8(6)11/h1-4,10-11H.
What are the key properties of 1-benzofuran-6,7-dithiol?
1-benzofuran-6,7-dithiol has a molecular weight of 182.27 g/mol, XLogP of 3.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-6,7-dithiol is sourced from PubChem (CID 167495645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).