3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one

C21H24OS — CID 171474608

IUPAC3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one
SMILESCCSC(=CC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24OS/c1-5-23-20(15-19(22)16-9-7-6-8-10-16)17-11-13-18(14-12-17)21(2,3)4/h6-15H,5H2,1-4H3
InChIKeyOKAHSMWXKZPDAN-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.96
Rot. Bonds5

About 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one

3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one (PubChem CID 171474608) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one
PubChem CID171474608
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one
SMILESCCSC(=CC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24OS/c1-5-23-20(15-19(22)16-9-7-6-8-10-16)17-11-13-18(14-12-17)21(2,3)4/h6-15H,5H2,1-4H3
InChIKeyOKAHSMWXKZPDAN-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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

(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 162403810
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175
carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
CID 163758619
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one (CID 171474608) is 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one is CCSC(=CC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one?
The InChIKey is OKAHSMWXKZPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24OS/c1-5-23-20(15-19(22)16-9-7-6-8-10-16)17-11-13-18(14-12-17)21(2,3)4/h6-15H,5H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one?
3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one has a molecular weight of 324.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-ethylsulfanyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 171474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).