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

C17H25NO2S — CID 114679790

IUPAC3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(O)C(C)C2)cc1C
InChIInChI=1S/C17H25NO2S/c1-12-4-5-15(10-13(12)2)21-9-7-17(20)18-8-6-16(19)14(3)11-18/h4-5,10,14,16,19H,6-9,11H2,1-3H3
InChIKeyVPZUTYDYTBTDFV-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.01
Rot. Bonds4

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

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one (PubChem CID 114679790) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
PubChem CID114679790
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(O)C(C)C2)cc1C
InChIInChI=1S/C17H25NO2S/c1-12-4-5-15(10-13(12)2)21-9-7-17(20)18-8-6-16(19)14(3)11-18/h4-5,10,14,16,19H,6-9,11H2,1-3H3
InChIKeyVPZUTYDYTBTDFV-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 114680053
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 95787705
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one (CID 114679790) is 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one is Cc1ccc(SCCC(=O)N2CCC(O)C(C)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is VPZUTYDYTBTDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12-4-5-15(10-13(12)2)21-9-7-17(20)18-8-6-16(19)14(3)11-18/h4-5,10,14,16,19H,6-9,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 307.46 g/mol, XLogP of 3.01, 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-hydroxy-3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 114679790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).