4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one

C22H22O3S — CID 118410055

IUPAC4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one
SMILESCc1ccc(SCc2cc(O)c(-c3c(C)cc(C)cc3C)c(=O)o2)cc1
InChIInChI=1S/C22H22O3S/c1-13-5-7-18(8-6-13)26-12-17-11-19(23)21(22(24)25-17)20-15(3)9-14(2)10-16(20)4/h5-11,23H,12H2,1-4H3
InChIKeyUWRGDTZDKOIINC-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.54
Rot. Bonds4

About 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one

4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one (PubChem CID 118410055) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one
PubChem CID118410055
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one
SMILESCc1ccc(SCc2cc(O)c(-c3c(C)cc(C)cc3C)c(=O)o2)cc1
InChIInChI=1S/C22H22O3S/c1-13-5-7-18(8-6-13)26-12-17-11-19(23)21(22(24)25-17)20-15(3)9-14(2)10-16(20)4/h5-11,23H,12H2,1-4H3
InChIKeyUWRGDTZDKOIINC-UHFFFAOYSA-N
XLogP5.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one (CID 118410055) is 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one is Cc1ccc(SCc2cc(O)c(-c3c(C)cc(C)cc3C)c(=O)o2)cc1.
What is the InChIKey of 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
The InChIKey is UWRGDTZDKOIINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-13-5-7-18(8-6-13)26-12-17-11-19(23)21(22(24)25-17)20-15(3)9-14(2)10-16(20)4/h5-11,23H,12H2,1-4H3.
What are the key properties of 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one has a molecular weight of 366.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one is sourced from PubChem (CID 118410055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).