(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one

C18H18O2S — CID 46243030

IUPAC(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one
SMILESCOC/C=C(\Sc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O2S/c1-14-8-10-15(11-9-14)18(19)17(12-13-20-2)21-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b17-12-
InChIKeyNMMFYDLUPAWUGA-ATVHPVEESA-N
MW298.41 g/mol
LogP4.50
Rot. Bonds6

About (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one

(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one (PubChem CID 46243030) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one
PubChem CID46243030
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one
SMILESCOC/C=C(\Sc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O2S/c1-14-8-10-15(11-9-14)18(19)17(12-13-20-2)21-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b17-12-
InChIKeyNMMFYDLUPAWUGA-ATVHPVEESA-N
XLogP4.50
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 ≤ 54.50
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 (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one?
The IUPAC name of (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one (CID 46243030) is (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one.
What is the SMILES notation for (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one?
The canonical SMILES for (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one is COC/C=C(\Sc1ccccc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one?
The InChIKey is NMMFYDLUPAWUGA-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18O2S/c1-14-8-10-15(11-9-14)18(19)17(12-13-20-2)21-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one?
(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one is sourced from PubChem (CID 46243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).