3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one

C18H27NO2S — CID 124750770

IUPAC3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCC[C@H]1CCCCN1C(=O)CCSCc1ccccc1
InChIInChI=1S/C18H27NO2S/c1-21-13-10-17-9-5-6-12-19(17)18(20)11-14-22-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-/m1/s1
InChIKeyDUZLOMBHYDLALI-QGZVFWFLSA-N
MW321.49 g/mol
LogP3.73
Rot. Bonds8

About 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one

3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 124750770) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
PubChem CID124750770
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCC[C@H]1CCCCN1C(=O)CCSCc1ccccc1
InChIInChI=1S/C18H27NO2S/c1-21-13-10-17-9-5-6-12-19(17)18(20)11-14-22-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-/m1/s1
InChIKeyDUZLOMBHYDLALI-QGZVFWFLSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-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

1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343
2-methoxyethyl (2R)-2-(2-phenylethyl)piperidine-1-carboxylate
CID 95724358
2-hydroxy-1-[2-(2-methoxyethyl)piperidin-1-yl]ethanone
CID 77474029
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
1-[2-(2-aminoethyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 63755020
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
methyl 2-benzylazepane-1-carboxylate
CID 102314657
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42239902
benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
CID 159798901
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one (CID 124750770) is 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one is COCC[C@H]1CCCCN1C(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is DUZLOMBHYDLALI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-21-13-10-17-9-5-6-12-19(17)18(20)11-14-22-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-/m1/s1.
What are the key properties of 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 321.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124750770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).