3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

C22H22O3S — CID 54692815

IUPAC3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIInChI=1S/C22H22O3S/c1-14-10-11-16(22(2,3)4)19(12-14)26-20-17(23)13-18(25-21(20)24)15-8-6-5-7-9-15/h5-13,23H,1-4H3
InChIKeyHJBANDVMYMEQPF-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.77
Rot. Bonds3

About 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54692815) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
PubChem CID54692815
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIInChI=1S/C22H22O3S/c1-14-10-11-16(22(2,3)4)19(12-14)26-20-17(23)13-18(25-21(20)24)15-8-6-5-7-9-15/h5-13,23H,1-4H3
InChIKeyHJBANDVMYMEQPF-UHFFFAOYSA-N
XLogP5.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (CID 54692815) is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is Cc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is HJBANDVMYMEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-14-10-11-16(22(2,3)4)19(12-14)26-20-17(23)13-18(25-21(20)24)15-8-6-5-7-9-15/h5-13,23H,1-4H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 366.48 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54692815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).