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

C19H20OS — CID 67828244

IUPAC3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)C=Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H20OS/c1-4-21-18-10-7-16(8-11-18)19(20)12-9-17-13-14(2)5-6-15(17)3/h5-13H,4H2,1-3H3
InChIKeyVXWGQVRQGDCDKT-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.31
Rot. Bonds5

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

3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (PubChem CID 67828244) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
PubChem CID67828244
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)C=Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H20OS/c1-4-21-18-10-7-16(8-11-18)19(20)12-9-17-13-14(2)5-6-15(17)3/h5-13H,4H2,1-3H3
InChIKeyVXWGQVRQGDCDKT-UHFFFAOYSA-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'}

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Related Compounds

(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
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
(E)-3-(2,4-diethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824616
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920702
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
(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
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 7019631
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (CID 67828244) is 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)C=Cc2cc(C)ccc2C)cc1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is VXWGQVRQGDCDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS/c1-4-21-18-10-7-16(8-11-18)19(20)12-9-17-13-14(2)5-6-15(17)3/h5-13H,4H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
3-(2,5-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 3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67828244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).