2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione

C22H16O3S2 — CID 18324922

IUPAC2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2)cc1
InChIInChI=1S/C22H16O3S2/c1-27(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)22(26)18-9-5-6-10-19(18)25-21/h2-14H,1H3
InChIKeyIDYBRYMFBQKRBI-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.90
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione

2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione (PubChem CID 18324922) has the molecular formula C22H16O3S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione
PubChem CID18324922
Molecular FormulaC22H16O3S2
Molecular Weight392.50 g/mol
Exact Mass392.05
IUPAC Name2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2)cc1
InChIInChI=1S/C22H16O3S2/c1-27(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)22(26)18-9-5-6-10-19(18)25-21/h2-14H,1H3
InChIKeyIDYBRYMFBQKRBI-UHFFFAOYSA-N
XLogP5.90
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione (CID 18324922) is 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione?
The InChIKey is IDYBRYMFBQKRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S2/c1-27(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)22(26)18-9-5-6-10-19(18)25-21/h2-14H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione?
2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione has a molecular weight of 392.50 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-phenylchromene-4-thione is sourced from PubChem (CID 18324922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).