5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one

C16H12O3S3 — CID 44564002

IUPAC5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one
SMILESCS(=O)(=O)c1ccc(-c2ssc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C16H12O3S3/c1-22(18,19)13-9-7-12(8-10-13)15-14(16(17)21-20-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyBRKACCZUYVTYIY-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.91
Rot. Bonds3

About 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one

5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one (PubChem CID 44564002) has the molecular formula C16H12O3S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one
PubChem CID44564002
Molecular FormulaC16H12O3S3
Molecular Weight348.47 g/mol
Exact Mass347.99
IUPAC Name5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one
SMILESCS(=O)(=O)c1ccc(-c2ssc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C16H12O3S3/c1-22(18,19)13-9-7-12(8-10-13)15-14(16(17)21-20-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyBRKACCZUYVTYIY-UHFFFAOYSA-N
XLogP3.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one 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-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one (CID 44564002) is 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one is CS(=O)(=O)c1ccc(-c2ssc(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one?
The InChIKey is BRKACCZUYVTYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S3/c1-22(18,19)13-9-7-12(8-10-13)15-14(16(17)21-20-15)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one?
5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one has a molecular weight of 348.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-phenyldithiol-3-one is sourced from PubChem (CID 44564002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).