bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium

C22H29O2S+ — CID 162128823

IUPACbis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium
SMILESCCOC(=O)C(CC)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C
InChIInChI=1S/C22H29O2S/c1-7-19(22(23)24-8-2)25(20-11-9-15(3)13-17(20)5)21-12-10-16(4)14-18(21)6/h9-14,19H,7-8H2,1-6H3/q+1
InChIKeyNJEWKHNCRIBEKD-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.30
Rot. Bonds6

About bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium

bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium (PubChem CID 162128823) has the molecular formula C22H29O2S+ and a molecular weight of 357.54 g/mol. Its IUPAC name is bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium.

Molecular Properties

Compound Namebis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium
PubChem CID162128823
Molecular FormulaC22H29O2S+
Molecular Weight357.54 g/mol
Exact Mass357.19
IUPAC Namebis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium
SMILESCCOC(=O)C(CC)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C
InChIInChI=1S/C22H29O2S/c1-7-19(22(23)24-8-2)25(20-11-9-15(3)13-17(20)5)21-12-10-16(4)14-18(21)6/h9-14,19H,7-8H2,1-6H3/q+1
InChIKeyNJEWKHNCRIBEKD-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2,4-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)sulfanium;bis(2,4-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)sulfanium;bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium
CID 162128822
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
2-amino-N-(2,4-dimethylphenyl)-N-methylhexanamide
CID 113227828
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium?
The IUPAC name of bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium (CID 162128823) is bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium.
What is the SMILES notation for bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium?
The canonical SMILES for bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium is CCOC(=O)C(CC)[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.
What is the InChIKey of bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium?
The InChIKey is NJEWKHNCRIBEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O2S/c1-7-19(22(23)24-8-2)25(20-11-9-15(3)13-17(20)5)21-12-10-16(4)14-18(21)6/h9-14,19H,7-8H2,1-6H3/q+1.
What are the key properties of bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium?
bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium has a molecular weight of 357.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)sulfanium is sourced from PubChem (CID 162128823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).