(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one

C21H24OS — CID 19824616

IUPAC(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2ccc(CC)cc2CC)cc1
InChIInChI=1S/C21H24OS/c1-4-16-7-8-18(17(5-2)15-16)11-14-21(22)19-9-12-20(13-10-19)23-6-3/h7-15H,4-6H2,1-3H3/b14-11+
InChIKeyALOXNCSJDSSZAY-SDNWHVSQSA-N
MW324.49 g/mol
LogP5.82
Rot. Bonds7

About (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one

(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824616) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824616
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2ccc(CC)cc2CC)cc1
InChIInChI=1S/C21H24OS/c1-4-16-7-8-18(17(5-2)15-16)11-14-21(22)19-9-12-20(13-10-19)23-6-3/h7-15H,4-6H2,1-3H3/b14-11+
InChIKeyALOXNCSJDSSZAY-SDNWHVSQSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
CID 19824738
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824603
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 92858259
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
(E)-3-(2,4-diiodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824534

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (CID 19824616) is (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2ccc(CC)cc2CC)cc1.
What is the InChIKey of (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is ALOXNCSJDSSZAY-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H24OS/c1-4-16-7-8-18(17(5-2)15-16)11-14-21(22)19-9-12-20(13-10-19)23-6-3/h7-15H,4-6H2,1-3H3/b14-11+.
What are the key properties of (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 324.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).