(E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C19H17Cl2NO2S — CID 11784188

IUPAC(E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2cccc(Cl)c2Cl)cc1)N1CCOCC1
InChIInChI=1S/C19H17Cl2NO2S/c20-16-2-1-3-17(19(16)21)25-15-7-4-14(5-8-15)6-9-18(23)22-10-12-24-13-11-22/h1-9H,10-13H2/b9-6+
InChIKeyGNGUAHGPWQMEFR-RMKNXTFCSA-N
MW394.32 g/mol
LogP5.02
Rot. Bonds4

About (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 11784188) has the molecular formula C19H17Cl2NO2S and a molecular weight of 394.32 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID11784188
Molecular FormulaC19H17Cl2NO2S
Molecular Weight394.32 g/mol
Exact Mass393.04
IUPAC Name(E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2cccc(Cl)c2Cl)cc1)N1CCOCC1
InChIInChI=1S/C19H17Cl2NO2S/c20-16-2-1-3-17(19(16)21)25-15-7-4-14(5-8-15)6-9-18(23)22-10-12-24-13-11-22/h1-9H,10-13H2/b9-6+
InChIKeyGNGUAHGPWQMEFR-RMKNXTFCSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.02
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)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 11784188) is (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Sc2cccc(Cl)c2Cl)cc1)N1CCOCC1.
What is the InChIKey of (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is GNGUAHGPWQMEFR-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17Cl2NO2S/c20-16-2-1-3-17(19(16)21)25-15-7-4-14(5-8-15)6-9-18(23)22-10-12-24-13-11-22/h1-9H,10-13H2/b9-6+.
What are the key properties of (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 394.32 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 11784188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).