(E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one

C18H17Cl2NO2S — CID 139208381

IUPAC(E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C(=C\N(C)C)Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO2S/c1-21(2)11-17(23-13-6-4-12(19)5-7-13)18(22)15-9-8-14(24-3)10-16(15)20/h4-11H,1-3H3/b17-11+
InChIKeyWVCHAWQSSDDNNE-GZTJUZNOSA-N
MW382.31 g/mol
LogP5.38
Rot. Bonds6

About (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 139208381) has the molecular formula C18H17Cl2NO2S and a molecular weight of 382.31 g/mol. Its IUPAC name is (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one
PubChem CID139208381
Molecular FormulaC18H17Cl2NO2S
Molecular Weight382.31 g/mol
Exact Mass381.04
IUPAC Name(E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C(=C\N(C)C)Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO2S/c1-21(2)11-17(23-13-6-4-12(19)5-7-13)18(22)15-9-8-14(24-3)10-16(15)20/h4-11H,1-3H3/b17-11+
InChIKeyWVCHAWQSSDDNNE-GZTJUZNOSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.31
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)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)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one (CID 139208381) is (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one is CSc1ccc(C(=O)/C(=C\N(C)C)Oc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is WVCHAWQSSDDNNE-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H17Cl2NO2S/c1-21(2)11-17(23-13-6-4-12(19)5-7-13)18(22)15-9-8-14(24-3)10-16(15)20/h4-11H,1-3H3/b17-11+.
What are the key properties of (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 382.31 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-4-methylsulfanylphenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 139208381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).