5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

C27H26O3S — CID 54689014

IUPAC5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESCCC(C)c1ccccc1SC1=C(O)CC(c2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26O3S/c1-3-19(2)22-16-10-11-17-24(22)31-25-23(28)18-27(30-26(25)29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3
InChIKeyZVRSQAPYZBNWMK-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.95
Rot. Bonds6

About 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54689014) has the molecular formula C27H26O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
PubChem CID54689014
Molecular FormulaC27H26O3S
Molecular Weight430.57 g/mol
Exact Mass430.16
IUPAC Name5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESCCC(C)c1ccccc1SC1=C(O)CC(c2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26O3S/c1-3-19(2)22-16-10-11-17-24(22)31-25-23(28)18-27(30-26(25)29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3
InChIKeyZVRSQAPYZBNWMK-UHFFFAOYSA-N
XLogP6.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (CID 54689014) is 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is CCC(C)c1ccccc1SC1=C(O)CC(c2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is ZVRSQAPYZBNWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3S/c1-3-19(2)22-16-10-11-17-24(22)31-25-23(28)18-27(30-26(25)29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3.
What are the key properties of 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 430.57 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-ylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).