1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one

C24H31O3S+ — CID 140692105

IUPAC1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
SMILESCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCCC3)C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31O3S/c1-5-26-19-12-14-21(15-13-19)27-20-10-8-18(9-11-20)22(25)23(24(2,3)4)28-16-6-7-17-28/h8-15,23H,5-7,16-17H2,1-4H3/q+1
InChIKeySYMGMYNJDDTFQB-UHFFFAOYSA-N
MW399.58 g/mol
LogP5.89
Rot. Bonds7

About 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one

1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one (PubChem CID 140692105) has the molecular formula C24H31O3S+ and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
PubChem CID140692105
Molecular FormulaC24H31O3S+
Molecular Weight399.58 g/mol
Exact Mass399.20
IUPAC Name1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
SMILESCCOc1ccc(Oc2ccc(C(=O)C([S+]3CCCC3)C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31O3S/c1-5-26-19-12-14-21(15-13-19)27-20-10-8-18(9-11-20)22(25)23(24(2,3)4)28-16-6-7-17-28/h8-15,23H,5-7,16-17H2,1-4H3/q+1
InChIKeySYMGMYNJDDTFQB-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.89
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-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140692068
[1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl]-diethylsulfanium
CID 140692066
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-ethoxy-1-(4-ethoxyphenyl)-2-ethylbutan-1-one
CID 116747344
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
1-(4-ethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79069392
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
CID 140741740
1-(4-ethoxyphenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79060041
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one (CID 140692105) is 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one is CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCCC3)C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one?
The InChIKey is SYMGMYNJDDTFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31O3S/c1-5-26-19-12-14-21(15-13-19)27-20-10-8-18(9-11-20)22(25)23(24(2,3)4)28-16-6-7-17-28/h8-15,23H,5-7,16-17H2,1-4H3/q+1.
What are the key properties of 1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one?
1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one has a molecular weight of 399.58 g/mol, XLogP of 5.89, 7 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-2-(thiolan-1-ium-1-yl)butan-1-one is sourced from PubChem (CID 140692105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).