(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C18H19NOS — CID 5378497

IUPAC(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H19NOS/c1-19(2)16-9-7-15(8-10-16)18(20)13-6-14-4-11-17(21-3)12-5-14/h4-13H,1-3H3/b13-6+
InChIKeyOBXFUYLCKQZRDJ-AWNIVKPZSA-N
MW297.42 g/mol
LogP4.37
Rot. Bonds5

About (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5378497) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5378497
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H19NOS/c1-19(2)16-9-7-15(8-10-16)18(20)13-6-14-4-11-17(21-3)12-5-14/h4-13H,1-3H3/b13-6+
InChIKeyOBXFUYLCKQZRDJ-AWNIVKPZSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.37
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 (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5378497) is (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is OBXFUYLCKQZRDJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19(2)16-9-7-15(8-10-16)18(20)13-6-14-4-11-17(21-3)12-5-14/h4-13H,1-3H3/b13-6+.
What are the key properties of (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 297.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(dimethylamino)phenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5378497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).