(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one

C13H15NO3S — CID 142549307

IUPAC(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)N1CCOC(S)C1
InChIInChI=1S/C13H15NO3S/c15-11-4-1-10(2-5-11)3-6-12(16)14-7-8-17-13(18)9-14/h1-6,13,15,18H,7-9H2/b6-3+
InChIKeyMWIASYVKXXOVHT-ZZXKWVIFSA-N
MW265.33 g/mol
LogP1.52
Rot. Bonds2

About (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one

(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one (PubChem CID 142549307) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one
PubChem CID142549307
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)N1CCOC(S)C1
InChIInChI=1S/C13H15NO3S/c15-11-4-1-10(2-5-11)3-6-12(16)14-7-8-17-13(18)9-14/h1-6,13,15,18H,7-9H2/b6-3+
InChIKeyMWIASYVKXXOVHT-ZZXKWVIFSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one (CID 142549307) is (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)N1CCOC(S)C1.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one?
The InChIKey is MWIASYVKXXOVHT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-11-4-1-10(2-5-11)3-6-12(16)14-7-8-17-13(18)9-14/h1-6,13,15,18H,7-9H2/b6-3+.
What are the key properties of (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one?
(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one has a molecular weight of 265.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 142549307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).