2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione

C23H15F3O3S2 — CID 18325021

IUPAC2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F3O3S2/c1-31(27,28)17-12-8-15(9-13-17)21-20(14-6-10-16(11-7-14)23(24,25)26)22(30)18-4-2-3-5-19(18)29-21/h2-13H,1H3
InChIKeyVFEVXMTXVFDCLL-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.92
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione

2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione (PubChem CID 18325021) has the molecular formula C23H15F3O3S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione
PubChem CID18325021
Molecular FormulaC23H15F3O3S2
Molecular Weight460.50 g/mol
Exact Mass460.04
IUPAC Name2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F3O3S2/c1-31(27,28)17-12-8-15(9-13-17)21-20(14-6-10-16(11-7-14)23(24,25)26)22(30)18-4-2-3-5-19(18)29-21/h2-13H,1H3
InChIKeyVFEVXMTXVFDCLL-UHFFFAOYSA-N
XLogP6.92
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.92
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-[4-(trifluoromethyl)phenyl]chromene-4-thione?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione (CID 18325021) is 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione?
The InChIKey is VFEVXMTXVFDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O3S2/c1-31(27,28)17-12-8-15(9-13-17)21-20(14-6-10-16(11-7-14)23(24,25)26)22(30)18-4-2-3-5-19(18)29-21/h2-13H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione?
2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione has a molecular weight of 460.50 g/mol, XLogP of 6.92, 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-[4-(trifluoromethyl)phenyl]chromene-4-thione is sourced from PubChem (CID 18325021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).