2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one

C19H25NO2S — CID 66879855

IUPAC2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one
SMILESC=CCSc1ccc(C(=O)C(C)(CC=C)N2CCOCC2)cc1
InChIInChI=1S/C19H25NO2S/c1-4-10-19(3,20-11-13-22-14-12-20)18(21)16-6-8-17(9-7-16)23-15-5-2/h4-9H,1-2,10-15H2,3H3
InChIKeyBNARJBXVXFPSTQ-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.81
Rot. Bonds8

About 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one

2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one (PubChem CID 66879855) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one
PubChem CID66879855
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one
SMILESC=CCSc1ccc(C(=O)C(C)(CC=C)N2CCOCC2)cc1
InChIInChI=1S/C19H25NO2S/c1-4-10-19(3,20-11-13-22-14-12-20)18(21)16-6-8-17(9-7-16)23-15-5-2/h4-9H,1-2,10-15H2,3H3
InChIKeyBNARJBXVXFPSTQ-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-[4-(2-hydroxyethylsulfanyl)phenyl]-2-morpholin-4-ylpent-4-en-1-one
CID 19049428
2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 15702405
2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one
CID 67505224
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
CID 82164899
2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal
CID 18671064
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755071
2-methyl-2-morpholin-4-yl-1-[4-(3-trimethoxysilylpropylsulfanyl)phenyl]propan-1-one
CID 58085412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one?
The IUPAC name of 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one (CID 66879855) is 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one.
What is the SMILES notation for 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one?
The canonical SMILES for 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one is C=CCSc1ccc(C(=O)C(C)(CC=C)N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one?
The InChIKey is BNARJBXVXFPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-4-10-19(3,20-11-13-22-14-12-20)18(21)16-6-8-17(9-7-16)23-15-5-2/h4-9H,1-2,10-15H2,3H3.
What are the key properties of 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one?
2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one has a molecular weight of 331.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one is sourced from PubChem (CID 66879855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).