(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one

C21H24OS — CID 19824738

IUPAC(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cc(C)c(C)c(C)c2C)cc1
InChIInChI=1S/C21H24OS/c1-6-23-20-10-7-18(8-11-20)21(22)12-9-19-13-14(2)15(3)16(4)17(19)5/h7-13H,6H2,1-5H3/b12-9+
InChIKeyIHAKGHGOSKZRGB-FMIVXFBMSA-N
MW324.49 g/mol
LogP5.93
Rot. Bonds5

About (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one

(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one (PubChem CID 19824738) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
PubChem CID19824738
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cc(C)c(C)c(C)c2C)cc1
InChIInChI=1S/C21H24OS/c1-6-23-20-10-7-18(8-11-20)21(22)12-9-19-13-14(2)15(3)16(4)17(19)5/h7-13H,6H2,1-5H3/b12-9+
InChIKeyIHAKGHGOSKZRGB-FMIVXFBMSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824616
(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824603
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one (CID 19824738) is (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2cc(C)c(C)c(C)c2C)cc1.
What is the InChIKey of (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one?
The InChIKey is IHAKGHGOSKZRGB-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H24OS/c1-6-23-20-10-7-18(8-11-20)21(22)12-9-19-13-14(2)15(3)16(4)17(19)5/h7-13H,6H2,1-5H3/b12-9+.
What are the key properties of (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one?
(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one has a molecular weight of 324.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).