3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C24H18O5S2 — CID 142639441

IUPAC3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCc1c(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc2c1OCO2
InChIInChI=1S/C24H18O5S2/c1-14-17(11-12-19-23(14)29-13-28-19)21-22(25)18-5-3-4-6-20(18)30-24(21)15-7-9-16(10-8-15)31(2,26)27/h3-12H,13H2,1-2H3
InChIKeySNNAUIWHJMHWJN-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.04
Rot. Bonds3

About 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639441) has the molecular formula C24H18O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639441
Molecular FormulaC24H18O5S2
Molecular Weight450.54 g/mol
Exact Mass450.06
IUPAC Name3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCc1c(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc2c1OCO2
InChIInChI=1S/C24H18O5S2/c1-14-17(11-12-19-23(14)29-13-28-19)21-22(25)18-5-3-4-6-20(18)30-24(21)15-7-9-16(10-8-15)31(2,26)27/h3-12H,13H2,1-2H3
InChIKeySNNAUIWHJMHWJN-UHFFFAOYSA-N
XLogP5.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639441) is 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is Cc1c(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc2c1OCO2.
What is the InChIKey of 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is SNNAUIWHJMHWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5S2/c1-14-17(11-12-19-23(14)29-13-28-19)21-22(25)18-5-3-4-6-20(18)30-24(21)15-7-9-16(10-8-15)31(2,26)27/h3-12H,13H2,1-2H3.
What are the key properties of 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 450.54 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).