1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione

C17H16S — CID 57190013

IUPAC1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione
SMILESCCc1ccc(C(=S)C=Cc2ccccc2)cc1
InChIInChI=1S/C17H16S/c1-2-14-8-11-16(12-9-14)17(18)13-10-15-6-4-3-5-7-15/h3-13H,2H2,1H3
InChIKeyAHGOJYOLICOKPV-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.68
Rot. Bonds4

About 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione

1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione (PubChem CID 57190013) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione
PubChem CID57190013
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione
SMILESCCc1ccc(C(=S)C=Cc2ccccc2)cc1
InChIInChI=1S/C17H16S/c1-2-14-8-11-16(12-9-14)17(18)13-10-15-6-4-3-5-7-15/h3-13H,2H2,1H3
InChIKeyAHGOJYOLICOKPV-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione
CID 54564764
3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione
CID 54227661
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
CID 54485987
3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile
CID 173373240
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid
CID 157448141
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione
CID 54559860

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione?
The IUPAC name of 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione (CID 57190013) is 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione.
What is the SMILES notation for 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione?
The canonical SMILES for 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione is CCc1ccc(C(=S)C=Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione?
The InChIKey is AHGOJYOLICOKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-2-14-8-11-16(12-9-14)17(18)13-10-15-6-4-3-5-7-15/h3-13H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione?
1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione has a molecular weight of 252.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-phenylprop-2-ene-1-thione is sourced from PubChem (CID 57190013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).