4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one

C15H21NO3S — CID 176715120

IUPAC4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCOC(S)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-18-13-7-5-12(6-8-13)3-2-4-14(17)16-9-10-19-15(20)11-16/h5-8,15,20H,2-4,9-11H2,1H3
InChIKeyPGKMMVKNKJKQER-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.13
Rot. Bonds5

About 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one

4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one (PubChem CID 176715120) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
PubChem CID176715120
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCOC(S)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-18-13-7-5-12(6-8-13)3-2-4-14(17)16-9-10-19-15(20)11-16/h5-8,15,20H,2-4,9-11H2,1H3
InChIKeyPGKMMVKNKJKQER-UHFFFAOYSA-N
XLogP2.13
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethyl)morpholin-4-yl]-4-(4-methoxyphenyl)butan-1-one
CID 122569997
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 95726741
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 118775678
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125133614
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
3-(furan-2-yl)-1-[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 26334183

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one (CID 176715120) is 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one is COc1ccc(CCCC(=O)N2CCOC(S)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one?
The InChIKey is PGKMMVKNKJKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-18-13-7-5-12(6-8-13)3-2-4-14(17)16-9-10-19-15(20)11-16/h5-8,15,20H,2-4,9-11H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one?
4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one has a molecular weight of 295.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one is sourced from PubChem (CID 176715120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).