(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one

C15H19NO2S — CID 10923865

IUPAC(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\SC)N2CCCC2)cc1
InChIInChI=1S/C15H19NO2S/c1-18-13-7-5-12(6-8-13)14(17)11-15(19-2)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3/b15-11-
InChIKeyFSEPZXWQXLTUMR-PTNGSMBKSA-N
MW277.39 g/mol
LogP3.18
Rot. Bonds5

About (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one

(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 10923865) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID10923865
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\SC)N2CCCC2)cc1
InChIInChI=1S/C15H19NO2S/c1-18-13-7-5-12(6-8-13)14(17)11-15(19-2)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3/b15-11-
InChIKeyFSEPZXWQXLTUMR-PTNGSMBKSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one (CID 10923865) is (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one is COc1ccc(C(=O)/C=C(\SC)N2CCCC2)cc1.
What is the InChIKey of (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is FSEPZXWQXLTUMR-PTNGSMBKSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-18-13-7-5-12(6-8-13)14(17)11-15(19-2)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3/b15-11-.
What are the key properties of (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one?
(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 277.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 10923865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).