(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone

C15H20FNOS — CID 107036405

IUPAC(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2ccc(F)c(S)c2)C1
InChIInChI=1S/C15H20FNOS/c1-9-6-10(2)11(3)17(8-9)15(18)12-4-5-13(16)14(19)7-12/h4-5,7,9-11,19H,6,8H2,1-3H3
InChIKeyXEELFOKJOSZJFE-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.62
Rot. Bonds1

About (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone

(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 107036405) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID107036405
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2ccc(F)c(S)c2)C1
InChIInChI=1S/C15H20FNOS/c1-9-6-10(2)11(3)17(8-9)15(18)12-4-5-13(16)14(19)7-12/h4-5,7,9-11,19H,6,8H2,1-3H3
InChIKeyXEELFOKJOSZJFE-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107025937
(3-iodophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593400
(4-hydrazinyl-3-methylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114596631
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
CID 107036472
(2-amino-4,5-difluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114591834
(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 103280777
(2-fluoro-6-hydroxyphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 103274732
[4-(ethylamino)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114596549
(2-amino-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114591861
(2-bromo-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593396
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 107036405) is (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone is CC1CC(C)C(C)N(C(=O)c2ccc(F)c(S)c2)C1.
What is the InChIKey of (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is XEELFOKJOSZJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-9-6-10(2)11(3)17(8-9)15(18)12-4-5-13(16)14(19)7-12/h4-5,7,9-11,19H,6,8H2,1-3H3.
What are the key properties of (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
(4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 281.40 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-sulfanylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107036405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).