1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one

C20H22OS — CID 67828406

IUPAC1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
SMILESCCCc1cccc(C=CC(=O)c2ccc(SCC)cc2)c1
InChIInChI=1S/C20H22OS/c1-3-6-16-7-5-8-17(15-16)9-14-20(21)18-10-12-19(13-11-18)22-4-2/h5,7-15H,3-4,6H2,1-2H3
InChIKeyWMYHIONQXQJYSZ-UHFFFAOYSA-N
MW310.46 g/mol
LogP5.65
Rot. Bonds7

About 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one

1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one (PubChem CID 67828406) has the molecular formula C20H22OS and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
PubChem CID67828406
Molecular FormulaC20H22OS
Molecular Weight310.46 g/mol
Exact Mass310.14
IUPAC Name1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
SMILESCCCc1cccc(C=CC(=O)c2ccc(SCC)cc2)c1
InChIInChI=1S/C20H22OS/c1-3-6-16-7-5-8-17(15-16)9-14-20(21)18-10-12-19(13-11-18)22-4-2/h5,7-15H,3-4,6H2,1-2H3
InChIKeyWMYHIONQXQJYSZ-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.46
LogP ≤ 55.65
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
(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-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
(E)-3-[3,5-bis(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824603
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one (CID 67828406) is 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one is CCCc1cccc(C=CC(=O)c2ccc(SCC)cc2)c1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one?
The InChIKey is WMYHIONQXQJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22OS/c1-3-6-16-7-5-8-17(15-16)9-14-20(21)18-10-12-19(13-11-18)22-4-2/h5,7-15H,3-4,6H2,1-2H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one?
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one has a molecular weight of 310.46 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67828406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).