(E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C18H18O3S — CID 11842566

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C18H18O3S/c1-20-15-7-11-18(21-2)14(12-15)6-10-17(19)13-4-8-16(22-3)9-5-13/h4-12H,1-3H3/b10-6+
InChIKeyIWLVKWLYIZMCMA-UXBLZVDNSA-N
MW314.41 g/mol
LogP4.32
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 11842566) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID11842566
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C18H18O3S/c1-20-15-7-11-18(21-2)14(12-15)6-10-17(19)13-4-8-16(22-3)9-5-13/h4-12H,1-3H3/b10-6+
InChIKeyIWLVKWLYIZMCMA-UXBLZVDNSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 11842566) is (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is IWLVKWLYIZMCMA-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H18O3S/c1-20-15-7-11-18(21-2)14(12-15)6-10-17(19)13-4-8-16(22-3)9-5-13/h4-12H,1-3H3/b10-6+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(2,5-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 (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 11842566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).