(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H15NOS — CID 5350420

IUPAC(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1
InChIInChI=1S/C16H15NOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,17H2,1H3/b11-4+
InChIKeyZBFXLZDNIHCWIK-NYYWCZLTSA-N
MW269.37 g/mol
LogP3.89
Rot. Bonds4

About (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5350420) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5350420
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1
InChIInChI=1S/C16H15NOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,17H2,1H3/b11-4+
InChIKeyZBFXLZDNIHCWIK-NYYWCZLTSA-N
XLogP3.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5350420) is (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is ZBFXLZDNIHCWIK-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H15NOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,17H2,1H3/b11-4+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 269.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5350420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).