3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C18H18O3S — CID 70557139

IUPAC3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc(SC)cc2)c1OC
InChIInChI=1S/C18H18O3S/c1-20-17-6-4-5-14(18(17)21-2)9-12-16(19)13-7-10-15(22-3)11-8-13/h4-12H,1-3H3
InChIKeyWPVLMUBZJGDVJD-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.32
Rot. Bonds6

About 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70557139) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID70557139
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc(SC)cc2)c1OC
InChIInChI=1S/C18H18O3S/c1-20-17-6-4-5-14(18(17)21-2)9-12-16(19)13-7-10-15(22-3)11-8-13/h4-12H,1-3H3
InChIKeyWPVLMUBZJGDVJD-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824784
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 70557139) is 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2ccc(SC)cc2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is WPVLMUBZJGDVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-20-17-6-4-5-14(18(17)21-2)9-12-16(19)13-7-10-15(22-3)11-8-13/h4-12H,1-3H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 314.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70557139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).