5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one

C21H20Cl2O3S — CID 118461435

IUPAC5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one
SMILESCc1ccc(SCC(C)C2CC(O)=C(c3ccc(Cl)cc3Cl)C(=O)O2)cc1
InChIInChI=1S/C21H20Cl2O3S/c1-12-3-6-15(7-4-12)27-11-13(2)19-10-18(24)20(21(25)26-19)16-8-5-14(22)9-17(16)23/h3-9,13,19,24H,10-11H2,1-2H3
InChIKeyAYJZCLLHKSRLJT-UHFFFAOYSA-N
MW423.36 g/mol
LogP6.31
Rot. Bonds5

About 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one

5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one (PubChem CID 118461435) has the molecular formula C21H20Cl2O3S and a molecular weight of 423.36 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one
PubChem CID118461435
Molecular FormulaC21H20Cl2O3S
Molecular Weight423.36 g/mol
Exact Mass422.05
IUPAC Name5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one
SMILESCc1ccc(SCC(C)C2CC(O)=C(c3ccc(Cl)cc3Cl)C(=O)O2)cc1
InChIInChI=1S/C21H20Cl2O3S/c1-12-3-6-15(7-4-12)27-11-13(2)19-10-18(24)20(21(25)26-19)16-8-5-14(22)9-17(16)23/h3-9,13,19,24H,10-11H2,1-2H3
InChIKeyAYJZCLLHKSRLJT-UHFFFAOYSA-N
XLogP6.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one (CID 118461435) is 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one is Cc1ccc(SCC(C)C2CC(O)=C(c3ccc(Cl)cc3Cl)C(=O)O2)cc1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is AYJZCLLHKSRLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O3S/c1-12-3-6-15(7-4-12)27-11-13(2)19-10-18(24)20(21(25)26-19)16-8-5-14(22)9-17(16)23/h3-9,13,19,24H,10-11H2,1-2H3.
What are the key properties of 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one?
5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 423.36 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118461435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).