[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium

C24H33O3S+ — CID 140692066

IUPAC[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium
SMILESCCOc1ccc(Oc2ccc(C(=O)C([S+](CC)CC)C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H33O3S/c1-7-26-19-14-16-21(17-15-19)27-20-12-10-18(11-13-20)22(25)23(24(4,5)6)28(8-2)9-3/h10-17,23H,7-9H2,1-6H3/q+1
InChIKeyPRGUDPPESCWNRC-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.13
Rot. Bonds9

About [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium

[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium (PubChem CID 140692066) has the molecular formula C24H33O3S+ and a molecular weight of 401.59 g/mol. Its IUPAC name is [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium.

Molecular Properties

Compound Name[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium
PubChem CID140692066
Molecular FormulaC24H33O3S+
Molecular Weight401.59 g/mol
Exact Mass401.21
IUPAC Name[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium
SMILESCCOc1ccc(Oc2ccc(C(=O)C([S+](CC)CC)C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H33O3S/c1-7-26-19-14-16-21(17-15-19)27-20-12-10-18(11-13-20)22(25)23(24(4,5)6)28(8-2)9-3/h10-17,23H,7-9H2,1-6H3/q+1
InChIKeyPRGUDPPESCWNRC-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
CID 140692105
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
N-[4-(4-ethoxyphenoxy)phenyl]-2,2-dimethylpropanamide
CID 26242416
2-ethoxy-1-(4-ethoxyphenyl)-2-ethylbutan-1-one
CID 116747344
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium?
The IUPAC name of [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium (CID 140692066) is [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium.
What is the SMILES notation for [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium?
The canonical SMILES for [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium is CCOc1ccc(Oc2ccc(C(=O)C([S+](CC)CC)C(C)(C)C)cc2)cc1.
What is the InChIKey of [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium?
The InChIKey is PRGUDPPESCWNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O3S/c1-7-26-19-14-16-21(17-15-19)27-20-12-10-18(11-13-20)22(25)23(24(4,5)6)28(8-2)9-3/h10-17,23H,7-9H2,1-6H3/q+1.
What are the key properties of [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium?
[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium has a molecular weight of 401.59 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium is sourced from PubChem (CID 140692066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).