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

C19H20OS — CID 19824584

IUPAC(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cccc(CC)c2)cc1
InChIInChI=1S/C19H20OS/c1-3-15-6-5-7-16(14-15)8-13-19(20)17-9-11-18(12-10-17)21-4-2/h5-14H,3-4H2,1-2H3/b13-8+
InChIKeyCZGYXEOWOVEIPD-MDWZMJQESA-N
MW296.44 g/mol
LogP5.26
Rot. Bonds6

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

(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824584) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824584
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cccc(CC)c2)cc1
InChIInChI=1S/C19H20OS/c1-3-15-6-5-7-16(14-15)8-13-19(20)17-9-11-18(12-10-17)21-4-2/h5-14H,3-4H2,1-2H3/b13-8+
InChIKeyCZGYXEOWOVEIPD-MDWZMJQESA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.26
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

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
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
(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
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one (CID 19824584) is (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2cccc(CC)c2)cc1.
What is the InChIKey of (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is CZGYXEOWOVEIPD-MDWZMJQESA-N. The full InChI is InChI=1S/C19H20OS/c1-3-15-6-5-7-16(14-15)8-13-19(20)17-9-11-18(12-10-17)21-4-2/h5-14H,3-4H2,1-2H3/b13-8+.
What are the key properties of (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 296.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).