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

C12H21NO2S — CID 107036253

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one
SMILESCOCC1=CCN(C(=O)C(S)C(C)C)CC1
InChIInChI=1S/C12H21NO2S/c1-9(2)11(16)12(14)13-6-4-10(5-7-13)8-15-3/h4,9,11,16H,5-8H2,1-3H3
InChIKeyZBMJCFORKAUVLZ-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.75
Rot. Bonds4

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

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one (PubChem CID 107036253) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one
PubChem CID107036253
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one
SMILESCOCC1=CCN(C(=O)C(S)C(C)C)CC1
InChIInChI=1S/C12H21NO2S/c1-9(2)11(16)12(14)13-6-4-10(5-7-13)8-15-3/h4,9,11,16H,5-8H2,1-3H3
InChIKeyZBMJCFORKAUVLZ-UHFFFAOYSA-N
XLogP1.75
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.75
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'}

Analyze 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 107905856
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409760
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107036252
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
2-[[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114412196
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 114409811
N-(2-chloroacetyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114412226
N-tert-butyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401800

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one (CID 107036253) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one is COCC1=CCN(C(=O)C(S)C(C)C)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is ZBMJCFORKAUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(2)11(16)12(14)13-6-4-10(5-7-13)8-15-3/h4,9,11,16H,5-8H2,1-3H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 243.37 g/mol, XLogP of 1.75, 4 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-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 107036253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).