3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C23H18O4S2 — CID 142639457

IUPAC3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCOc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc2c1=O
InChIInChI=1S/C23H18O4S2/c1-27-19-9-5-3-7-17(19)21-22(24)18-8-4-6-10-20(18)28-23(21)15-11-13-16(14-12-15)29(2,25)26/h3-14H,1-2H3
InChIKeyONMOQQNWRASPHX-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.01
Rot. Bonds4

About 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639457) has the molecular formula C23H18O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639457
Molecular FormulaC23H18O4S2
Molecular Weight422.53 g/mol
Exact Mass422.06
IUPAC Name3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCOc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc2c1=O
InChIInChI=1S/C23H18O4S2/c1-27-19-9-5-3-7-17(19)21-22(24)18-8-4-6-10-20(18)28-23(21)15-11-13-16(14-12-15)29(2,25)26/h3-14H,1-2H3
InChIKeyONMOQQNWRASPHX-UHFFFAOYSA-N
XLogP5.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639457) is 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is COc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is ONMOQQNWRASPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S2/c1-27-19-9-5-3-7-17(19)21-22(24)18-8-4-6-10-20(18)28-23(21)15-11-13-16(14-12-15)29(2,25)26/h3-14H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 422.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).