2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C15H19F2NOS — CID 78820307

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSCc2cccc(F)c2F)CC1
InChIInChI=1S/C15H19F2NOS/c1-11-5-7-18(8-6-11)14(19)10-20-9-12-3-2-4-13(16)15(12)17/h2-4,11H,5-10H2,1H3
InChIKeyLDJKNEWKKWPLGB-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.46
Rot. Bonds4

About 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 78820307) has the molecular formula C15H19F2NOS and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID78820307
Molecular FormulaC15H19F2NOS
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSCc2cccc(F)c2F)CC1
InChIInChI=1S/C15H19F2NOS/c1-11-5-7-18(8-6-11)14(19)10-20-9-12-3-2-4-13(16)15(12)17/h2-4,11H,5-10H2,1H3
InChIKeyLDJKNEWKKWPLGB-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-difluorophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 118398596
2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112808396
3-(2,3-difluorophenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560045
2-[(2-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 108993727
2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 137344531
2-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 134017008
1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone
CID 78845834
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 103440872
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 114960255
1-(4-methylpiperidin-1-yl)-2-(2,4,6-trifluorophenyl)ethanone
CID 110487580
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 78820307) is 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSCc2cccc(F)c2F)CC1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is LDJKNEWKKWPLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NOS/c1-11-5-7-18(8-6-11)14(19)10-20-9-12-3-2-4-13(16)15(12)17/h2-4,11H,5-10H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 299.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 78820307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).