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

C27H26O3S — CID 54689017

IUPAC4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one
SMILESCc1ccc(C(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C27H26O3S/c1-18(2)22-15-14-19(3)16-24(22)31-25-23(28)17-27(30-26(25)29,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,28H,17H2,1-3H3
InChIKeyBNVPNBBOYQBBCH-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.87
Rot. Bonds5

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

4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54689017) has the molecular formula C27H26O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one
PubChem CID54689017
Molecular FormulaC27H26O3S
Molecular Weight430.57 g/mol
Exact Mass430.16
IUPAC Name4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one
SMILESCc1ccc(C(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C27H26O3S/c1-18(2)22-15-14-19(3)16-24(22)31-25-23(28)17-27(30-26(25)29,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,28H,17H2,1-3H3
InChIKeyBNVPNBBOYQBBCH-UHFFFAOYSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one (CID 54689017) is 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one is Cc1ccc(C(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is BNVPNBBOYQBBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3S/c1-18(2)22-15-14-19(3)16-24(22)31-25-23(28)17-27(30-26(25)29,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,28H,17H2,1-3H3.
What are the key properties of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one?
4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 430.57 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54689017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).