2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C16H22ClNOS — CID 3986786

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNOS/c1-12-4-3-5-13(2)18(12)16(19)11-20-10-14-6-8-15(17)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyCWUJOEULFWYDMK-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.36
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 3986786) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID3986786
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNOS/c1-12-4-3-5-13(2)18(12)16(19)11-20-10-14-6-8-15(17)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyCWUJOEULFWYDMK-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 3986786) is 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is CWUJOEULFWYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-12-4-3-5-13(2)18(12)16(19)11-20-10-14-6-8-15(17)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 311.88 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3986786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).