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

C16H21NO2S — CID 15091216

IUPAC(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\SC)N2CCCCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-19-14-8-6-13(7-9-14)15(18)12-16(20-2)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b16-12-
InChIKeyDNTVFPBJRUDXDF-VBKFSLOCSA-N
MW291.42 g/mol
LogP3.57
Rot. Bonds5

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

(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one (PubChem CID 15091216) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one
PubChem CID15091216
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\SC)N2CCCCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-19-14-8-6-13(7-9-14)15(18)12-16(20-2)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b16-12-
InChIKeyDNTVFPBJRUDXDF-VBKFSLOCSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.57
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-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one (CID 15091216) is (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one is COc1ccc(C(=O)/C=C(\SC)N2CCCCC2)cc1.
What is the InChIKey of (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one?
The InChIKey is DNTVFPBJRUDXDF-VBKFSLOCSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-14-8-6-13(7-9-14)15(18)12-16(20-2)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b16-12-.
What are the key properties of (Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one?
(Z)-1-(4-methoxyphenyl)-3-methylsulfanyl-3-piperidin-1-ylprop-2-en-1-one has a molecular weight of 291.42 g/mol, XLogP of 3.57, 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-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 15091216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).