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

C19H20OS — CID 19824777

IUPAC(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H20OS/c1-4-21-18-8-6-17(7-9-18)19(20)10-5-16-12-14(2)11-15(3)13-16/h5-13H,4H2,1-3H3/b10-5+
InChIKeyJLOSGOSMYAGMGB-BJMVGYQFSA-N
MW296.44 g/mol
LogP5.31
Rot. Bonds5

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

(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824777) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824777
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H20OS/c1-4-21-18-8-6-17(7-9-18)19(20)10-5-16-12-14(2)11-15(3)13-16/h5-13H,4H2,1-3H3/b10-5+
InChIKeyJLOSGOSMYAGMGB-BJMVGYQFSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)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

(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824603
3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
(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
(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
CID 19824738
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
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824616
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (CID 19824777) is (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2cc(C)cc(C)c2)cc1.
What is the InChIKey of (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is JLOSGOSMYAGMGB-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H20OS/c1-4-21-18-8-6-17(7-9-18)19(20)10-5-16-12-14(2)11-15(3)13-16/h5-13H,4H2,1-3H3/b10-5+.
What are the key properties of (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 296.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).