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

C16H12O3S3 — CID 44564048

IUPAC4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=O)cc1
InChIInChI=1S/C16H12O3S3/c1-22(18,19)13-9-7-11(8-10-13)14-15(20-21-16(14)17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWYJQMNFFXUBCFF-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.91
Rot. Bonds3

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

4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one (PubChem CID 44564048) has the molecular formula C16H12O3S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one
PubChem CID44564048
Molecular FormulaC16H12O3S3
Molecular Weight348.47 g/mol
Exact Mass347.99
IUPAC Name4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=O)cc1
InChIInChI=1S/C16H12O3S3/c1-22(18,19)13-9-7-11(8-10-13)14-15(20-21-16(14)17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWYJQMNFFXUBCFF-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

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Related Compounds

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CID 82529
1,3-Diarylprop-2-yn-1-one, 13a
CID 11231439
1,3-Diarylprop-2-yn-1-one, 27
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one (CID 44564048) is 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one is CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=O)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one?
The InChIKey is WYJQMNFFXUBCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S3/c1-22(18,19)13-9-7-11(8-10-13)14-15(20-21-16(14)17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one?
4-(4-methylsulfonylphenyl)-5-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 4-(4-methylsulfonylphenyl)-5-phenyldithiol-3-one is sourced from PubChem (CID 44564048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).