3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one

C16H23NO2S — CID 43393931

IUPAC3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(O)CC2)cc1C
InChIInChI=1S/C16H23NO2S/c1-12-3-4-15(11-13(12)2)20-10-7-16(19)17-8-5-14(18)6-9-17/h3-4,11,14,18H,5-10H2,1-2H3
InChIKeyPOVFCSQFXGSYQD-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.77
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 43393931) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID43393931
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(O)CC2)cc1C
InChIInChI=1S/C16H23NO2S/c1-12-3-4-15(11-13(12)2)20-10-7-16(19)17-8-5-14(18)6-9-17/h3-4,11,14,18H,5-10H2,1-2H3
InChIKeyPOVFCSQFXGSYQD-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 95787705
1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 119423604
4-(2,5-dimethylphenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 98019491
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one (CID 43393931) is 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one is Cc1ccc(SCCC(=O)N2CCC(O)CC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is POVFCSQFXGSYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-3-4-15(11-13(12)2)20-10-7-16(19)17-8-5-14(18)6-9-17/h3-4,11,14,18H,5-10H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one?
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 43393931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).