3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

C23H18O4S2 — CID 18324979

IUPAC3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=S)cc1
InChIInChI=1S/C23H18O4S2/c1-26-17-11-7-15(8-12-17)21-22(16-9-13-18(14-10-16)29(2,24)25)27-20-6-4-3-5-19(20)23(21)28/h3-14H,1-2H3
InChIKeyIARSHKZCSWBZPL-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.91
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (PubChem CID 18324979) has the molecular formula C23H18O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
PubChem CID18324979
Molecular FormulaC23H18O4S2
Molecular Weight422.53 g/mol
Exact Mass422.06
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=S)cc1
InChIInChI=1S/C23H18O4S2/c1-26-17-11-7-15(8-12-17)21-22(16-9-13-18(14-10-16)29(2,24)25)27-20-6-4-3-5-19(20)23(21)28/h3-14H,1-2H3
InChIKeyIARSHKZCSWBZPL-UHFFFAOYSA-N
XLogP5.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione 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 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (CID 18324979) is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=S)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The InChIKey is IARSHKZCSWBZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S2/c1-26-17-11-7-15(8-12-17)21-22(16-9-13-18(14-10-16)29(2,24)25)27-20-6-4-3-5-19(20)23(21)28/h3-14H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione has a molecular weight of 422.53 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is sourced from PubChem (CID 18324979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).