2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one

C18H18O2S — CID 11011970

IUPAC2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1SC)C(OC)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(18(20-2)14-9-5-4-6-10-14)17(19)15-11-7-8-12-16(15)21-3/h4-12,18H,1H2,2-3H3
InChIKeyFFJMKMDOAYDUII-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.54
Rot. Bonds6

About 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one

2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 11011970) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID11011970
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1SC)C(OC)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(18(20-2)14-9-5-4-6-10-14)17(19)15-11-7-8-12-16(15)21-3/h4-12,18H,1H2,2-3H3
InChIKeyFFJMKMDOAYDUII-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one (CID 11011970) is 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one is C=C(C(=O)c1ccccc1SC)C(OC)c1ccccc1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is FFJMKMDOAYDUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13(18(20-2)14-9-5-4-6-10-14)17(19)15-11-7-8-12-16(15)21-3/h4-12,18H,1H2,2-3H3.
What are the key properties of 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 11011970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).