3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

C26H28O3S — CID 54681364

IUPAC3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)c1ccc(C2CCCCC2)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIInChI=1S/C26H28O3S/c1-17(2)20-13-14-21(18-9-5-3-6-10-18)24(15-20)30-25-22(27)16-23(29-26(25)28)19-11-7-4-8-12-19/h4,7-8,11-18,27H,3,5-6,9-10H2,1-2H3
InChIKeyVJHRDLZKWOPLAH-UHFFFAOYSA-N
MW420.57 g/mol
LogP7.33
Rot. Bonds5

About 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681364) has the molecular formula C26H28O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681364
Molecular FormulaC26H28O3S
Molecular Weight420.57 g/mol
Exact Mass420.18
IUPAC Name3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)c1ccc(C2CCCCC2)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIInChI=1S/C26H28O3S/c1-17(2)20-13-14-21(18-9-5-3-6-10-18)24(15-20)30-25-22(27)16-23(29-26(25)28)19-11-7-4-8-12-19/h4,7-8,11-18,27H,3,5-6,9-10H2,1-2H3
InChIKeyVJHRDLZKWOPLAH-UHFFFAOYSA-N
XLogP7.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (CID 54681364) is 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is CC(C)c1ccc(C2CCCCC2)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1.
What is the InChIKey of 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is VJHRDLZKWOPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3S/c1-17(2)20-13-14-21(18-9-5-3-6-10-18)24(15-20)30-25-22(27)16-23(29-26(25)28)19-11-7-4-8-12-19/h4,7-8,11-18,27H,3,5-6,9-10H2,1-2H3.
What are the key properties of 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 420.57 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).