1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone

C16H23NOS — CID 107033944

IUPAC1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCCCC1CCCCN1C(=O)Cc1ccc(S)cc1
InChIInChI=1S/C16H23NOS/c1-2-5-14-6-3-4-11-17(14)16(18)12-13-7-9-15(19)10-8-13/h7-10,14,19H,2-6,11-12H2,1H3
InChIKeyUFXYAJASCOSQRH-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.70
Rot. Bonds4

About 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone

1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone (PubChem CID 107033944) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
PubChem CID107033944
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCCCC1CCCCN1C(=O)Cc1ccc(S)cc1
InChIInChI=1S/C16H23NOS/c1-2-5-14-6-3-4-11-17(14)16(18)12-13-7-9-15(19)10-8-13/h7-10,14,19H,2-6,11-12H2,1H3
InChIKeyUFXYAJASCOSQRH-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60742792
3-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]propanoic acid
CID 124683557
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
(2-fluoro-5-sulfanylphenyl)-(2-propylpiperidin-1-yl)methanone
CID 107033947
2-bromo-1-(2-propylpiperidin-1-yl)ethanone
CID 83053246
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
N-ethyl-4-[2-[2-(2-hydroxyethyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 154757584
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone (CID 107033944) is 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone is CCCC1CCCCN1C(=O)Cc1ccc(S)cc1.
What is the InChIKey of 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The InChIKey is UFXYAJASCOSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-2-5-14-6-3-4-11-17(14)16(18)12-13-7-9-15(19)10-8-13/h7-10,14,19H,2-6,11-12H2,1H3.
What are the key properties of 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).