1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone

C16H23NOS — CID 107914245

IUPAC1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCCC2CCCCN2C)cc1
InChIInChI=1S/C16H23NOS/c1-13(18)14-6-8-16(9-7-14)19-12-10-15-5-3-4-11-17(15)2/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyVLOVJYHRJULCCG-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.86
Rot. Bonds5

About 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone

1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone (PubChem CID 107914245) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone
PubChem CID107914245
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCCC2CCCCN2C)cc1
InChIInChI=1S/C16H23NOS/c1-13(18)14-6-8-16(9-7-14)19-12-10-15-5-3-4-11-17(15)2/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyVLOVJYHRJULCCG-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
N-methyl-1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanamine
CID 107914251
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(1-methylpiperidin-2-yl)acetamide
CID 77094145
N-methyl-1-[3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]methanamine
CID 107914261
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
N-(4-acetylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110861173
1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone
CID 167951935
5-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 43302287
5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 43305678
4-fluoro-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 79148324
1-[4-methoxy-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanone
CID 103801800
N-(3-acetylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110861048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone (CID 107914245) is 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone is CC(=O)c1ccc(SCCC2CCCCN2C)cc1.
What is the InChIKey of 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone?
The InChIKey is VLOVJYHRJULCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13(18)14-6-8-16(9-7-14)19-12-10-15-5-3-4-11-17(15)2/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone?
1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 107914245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).