5-(sulfanylmethyl)-2-benzofuran-1,3-dione

C9H6O3S — CID 175344523

IUPAC5-(sulfanylmethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(CS)ccc21
InChIInChI=1S/C9H6O3S/c10-8-6-2-1-5(4-13)3-7(6)9(11)12-8/h1-3,13H,4H2
InChIKeyFDGAMQBHRAYGLJ-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.43
Rot. Bonds1

About 5-(sulfanylmethyl)-2-benzofuran-1,3-dione

5-(sulfanylmethyl)-2-benzofuran-1,3-dione (PubChem CID 175344523) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 5-(sulfanylmethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(sulfanylmethyl)-2-benzofuran-1,3-dione
PubChem CID175344523
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name5-(sulfanylmethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(CS)ccc21
InChIInChI=1S/C9H6O3S/c10-8-6-2-1-5(4-13)3-7(6)9(11)12-8/h1-3,13H,4H2
InChIKeyFDGAMQBHRAYGLJ-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(sulfanylmethyl)-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(sulfanylmethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(sulfanylmethyl)-2-benzofuran-1,3-dione (CID 175344523) is 5-(sulfanylmethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(sulfanylmethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(sulfanylmethyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(CS)ccc21.
What is the InChIKey of 5-(sulfanylmethyl)-2-benzofuran-1,3-dione?
The InChIKey is FDGAMQBHRAYGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-8-6-2-1-5(4-13)3-7(6)9(11)12-8/h1-3,13H,4H2.
What are the key properties of 5-(sulfanylmethyl)-2-benzofuran-1,3-dione?
5-(sulfanylmethyl)-2-benzofuran-1,3-dione has a molecular weight of 194.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(sulfanylmethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 175344523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).