[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone

C14H19NOS — CID 107036490

IUPAC[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(S)c1
InChIInChI=1S/C14H19NOS/c1-10-5-3-6-11(2)15(10)14(16)12-7-4-8-13(17)9-12/h4,7-11,17H,3,5-6H2,1-2H3/t10-,11+
InChIKeyCZEAPGYSHGWNGX-PHIMTYICSA-N
MW249.38 g/mol
LogP3.38
Rot. Bonds1

About [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone

[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone (PubChem CID 107036490) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone
PubChem CID107036490
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(S)c1
InChIInChI=1S/C14H19NOS/c1-10-5-3-6-11(2)15(10)14(16)12-7-4-8-13(17)9-12/h4,7-11,17H,3,5-6H2,1-2H3/t10-,11+
InChIKeyCZEAPGYSHGWNGX-PHIMTYICSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.38
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

[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
CID 791598
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-(3-iodophenyl)methanone
CID 103715014
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 95319434
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
(2,6-dimethylpiperidin-1-yl)-(1H-indol-6-yl)methanone
CID 55226480
(2,6-dimethylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628294
(4-aminophenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 30115915
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
(3-bromo-4-chlorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 113329918
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide
CID 139055719

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone (CID 107036490) is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(S)c1.
What is the InChIKey of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone?
The InChIKey is CZEAPGYSHGWNGX-PHIMTYICSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10-5-3-6-11(2)15(10)14(16)12-7-4-8-13(17)9-12/h4,7-11,17H,3,5-6H2,1-2H3/t10-,11+.
What are the key properties of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone?
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone has a molecular weight of 249.38 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-sulfanylphenyl)methanone is sourced from PubChem (CID 107036490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).