2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one

C19H27NO3S — CID 19049428

IUPAC2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one
SMILESC=CCC(CC)(C(=O)c1ccc(SCCO)cc1)N1CCOCC1
InChIInChI=1S/C19H27NO3S/c1-3-9-19(4-2,20-10-13-23-14-11-20)18(22)16-5-7-17(8-6-16)24-15-12-21/h3,5-8,21H,1,4,9-15H2,2H3
InChIKeyWOPCVIQRGYMBEN-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.01
Rot. Bonds9

About 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one

2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one (PubChem CID 19049428) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one
PubChem CID19049428
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one
SMILESC=CCC(CC)(C(=O)c1ccc(SCCO)cc1)N1CCOCC1
InChIInChI=1S/C19H27NO3S/c1-3-9-19(4-2,20-10-13-23-14-11-20)18(22)16-5-7-17(8-6-16)24-15-12-21/h3,5-8,21H,1,4,9-15H2,2H3
InChIKeyWOPCVIQRGYMBEN-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one?
The IUPAC name of 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one (CID 19049428) is 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one?
The canonical SMILES for 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one is C=CCC(CC)(C(=O)c1ccc(SCCO)cc1)N1CCOCC1.
What is the InChIKey of 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one?
The InChIKey is WOPCVIQRGYMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-9-19(4-2,20-10-13-23-14-11-20)18(22)16-5-7-17(8-6-16)24-15-12-21/h3,5-8,21H,1,4,9-15H2,2H3.
What are the key properties of 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one?
2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one has a molecular weight of 349.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one is sourced from PubChem (CID 19049428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).