[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone

C29H24O3S — CID 102414302

IUPAC[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone
SMILESCCSc1c(C(=O)c2ccccc2)c(O)cc(-c2ccc(C)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C29H24O3S/c1-3-33-29-25(27(31)21-10-6-4-7-11-21)23(20-16-14-19(2)15-17-20)18-24(30)26(29)28(32)22-12-8-5-9-13-22/h4-18,30H,3H2,1-2H3
InChIKeyJIISYZNYARTIDE-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.94
Rot. Bonds7

About [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone

[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone (PubChem CID 102414302) has the molecular formula C29H24O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone
PubChem CID102414302
Molecular FormulaC29H24O3S
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC Name[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone
SMILESCCSc1c(C(=O)c2ccccc2)c(O)cc(-c2ccc(C)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C29H24O3S/c1-3-33-29-25(27(31)21-10-6-4-7-11-21)23(20-16-14-19(2)15-17-20)18-24(30)26(29)28(32)22-12-8-5-9-13-22/h4-18,30H,3H2,1-2H3
InChIKeyJIISYZNYARTIDE-UHFFFAOYSA-N
XLogP6.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-ethylsulfanyl-6-hydroxy-3-methyl-4-(4-methylphenyl)phenyl]-phenylmethanone
CID 102511766
[3-benzoyl-6-(4-chlorophenyl)-2-ethylsulfanyl-4-hydroxyphenyl]-phenylmethanone
CID 102414300
[2-methyl-6-(4-methylphenyl)-4-phenylphenyl]-phenylmethanone
CID 2825389
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
(4-methylphenyl)-[4-[2-(4-methylphenyl)phenyl]phenyl]methanone
CID 175461017
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
phenyl-(2,4,6-triphenylphenyl)methanone
CID 3631606
(2-methyl-3,4,6-triphenylphenyl)-phenylmethanone
CID 13495520
diphenylmethanone;ethane;toluene
CID 157406780
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone?
The IUPAC name of [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone (CID 102414302) is [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone?
The canonical SMILES for [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone is CCSc1c(C(=O)c2ccccc2)c(O)cc(-c2ccc(C)cc2)c1C(=O)c1ccccc1.
What is the InChIKey of [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone?
The InChIKey is JIISYZNYARTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3S/c1-3-33-29-25(27(31)21-10-6-4-7-11-21)23(20-16-14-19(2)15-17-20)18-24(30)26(29)28(32)22-12-8-5-9-13-22/h4-18,30H,3H2,1-2H3.
What are the key properties of [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone?
[3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone has a molecular weight of 452.58 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-2-ethylsulfanyl-4-hydroxy-6-(4-methylphenyl)phenyl]-phenylmethanone is sourced from PubChem (CID 102414302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).