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

C16H13NO3S — CID 5378535

IUPAC(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO3S/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+
InChIKeyTWYVPFRYKPHVMX-NYYWCZLTSA-N
MW299.35 g/mol
LogP4.21
Rot. Bonds5

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

(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5378535) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5378535
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO3S/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+
InChIKeyTWYVPFRYKPHVMX-NYYWCZLTSA-N
XLogP4.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 5378535) is (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is TWYVPFRYKPHVMX-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 299.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5378535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).