1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one

C16H21NO2S — CID 107036252

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
SMILESCOCC1=CCN(C(=O)C(S)Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2S/c1-19-12-14-7-9-17(10-8-14)16(18)15(20)11-13-5-3-2-4-6-13/h2-7,15,20H,8-12H2,1H3
InChIKeyATLGRDHGUCCYIR-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.33
Rot. Bonds5

About 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107036252) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107036252
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
SMILESCOCC1=CCN(C(=O)C(S)Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2S/c1-19-12-14-7-9-17(10-8-14)16(18)15(20)11-13-5-3-2-4-6-13/h2-7,15,20H,8-12H2,1H3
InChIKeyATLGRDHGUCCYIR-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409760
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 107905856
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one (CID 107036252) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one is COCC1=CCN(C(=O)C(S)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is ATLGRDHGUCCYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-12-14-7-9-17(10-8-14)16(18)15(20)11-13-5-3-2-4-6-13/h2-7,15,20H,8-12H2,1H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 291.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107036252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).