3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione

C19H20O2S — CID 54227661

IUPAC3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione
SMILESCCc1ccc(C(=S)C=Cc2c(OC)cccc2OC)cc1
InChIInChI=1S/C19H20O2S/c1-4-14-8-10-15(11-9-14)19(22)13-12-16-17(20-2)6-5-7-18(16)21-3/h5-13H,4H2,1-3H3
InChIKeyQGZRGJGJVWBNSQ-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.70
Rot. Bonds6

About 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione

3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione (PubChem CID 54227661) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione
PubChem CID54227661
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione
SMILESCCc1ccc(C(=S)C=Cc2c(OC)cccc2OC)cc1
InChIInChI=1S/C19H20O2S/c1-4-14-8-10-15(11-9-14)19(22)13-12-16-17(20-2)6-5-7-18(16)21-3/h5-13H,4H2,1-3H3
InChIKeyQGZRGJGJVWBNSQ-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylprop-2-ene-1-thione
CID 57190013
(2,6-dimethoxyphenyl)-(4-ethylphenyl)methanone
CID 43338330
1-(4-ethylphenyl)-3-(3,4,5-triethylphenyl)prop-2-ene-1-thione
CID 54564764
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
1-(2,6-dimethoxyphenyl)-2-(4-ethylphenyl)ethanol
CID 114980746
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide
CID 70015525
(E)-3-(2,6-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10615963
3-(2,6-dimethoxyphenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 963630
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 83951414

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione (CID 54227661) is 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione is CCc1ccc(C(=S)C=Cc2c(OC)cccc2OC)cc1.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione?
The InChIKey is QGZRGJGJVWBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-4-14-8-10-15(11-9-14)19(22)13-12-16-17(20-2)6-5-7-18(16)21-3/h5-13H,4H2,1-3H3.
What are the key properties of 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione?
3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione has a molecular weight of 312.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 54227661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).