6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione

C10H8O2S2 — CID 71372263

IUPAC6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione
SMILESCSC1=C(C)C(=O)c2sccc2C1=O
InChIInChI=1S/C10H8O2S2/c1-5-7(11)10-6(3-4-14-10)8(12)9(5)13-2/h3-4H,1-2H3
InChIKeyUWEBTCRGIKDBHO-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.76
Rot. Bonds1

About 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione

6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione (PubChem CID 71372263) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione.

Molecular Properties

Compound Name6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione
PubChem CID71372263
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione
SMILESCSC1=C(C)C(=O)c2sccc2C1=O
InChIInChI=1S/C10H8O2S2/c1-5-7(11)10-6(3-4-14-10)8(12)9(5)13-2/h3-4H,1-2H3
InChIKeyUWEBTCRGIKDBHO-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-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 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione?
The IUPAC name of 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione (CID 71372263) is 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione.
What is the SMILES notation for 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione?
The canonical SMILES for 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione is CSC1=C(C)C(=O)c2sccc2C1=O.
What is the InChIKey of 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione?
The InChIKey is UWEBTCRGIKDBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-5-7(11)10-6(3-4-14-10)8(12)9(5)13-2/h3-4H,1-2H3.
What are the key properties of 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione?
6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione has a molecular weight of 224.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-methylsulfanyl-1-benzothiophene-4,7-dione is sourced from PubChem (CID 71372263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).