(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone

C13H16BrNO2S — CID 107036874

IUPAC(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)c2ccc(Br)cc2S)C1
InChIInChI=1S/C13H16BrNO2S/c1-17-10-3-2-6-15(8-10)13(16)11-5-4-9(14)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyJALWKEZJAPLKJI-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.99
Rot. Bonds2

About (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone

(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone (PubChem CID 107036874) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
PubChem CID107036874
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)c2ccc(Br)cc2S)C1
InChIInChI=1S/C13H16BrNO2S/c1-17-10-3-2-6-15(8-10)13(16)11-5-4-9(14)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyJALWKEZJAPLKJI-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107229127
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003
(4-hydroxy-2-methylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103865425
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(2-amino-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 102969309
[2-amino-3-(trifluoromethyl)phenyl]-(3-methoxypiperidin-1-yl)methanone
CID 102969287
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962
(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511
(2-chlorofuran-3-yl)-(3-methoxypiperidin-1-yl)methanone
CID 106687373
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone (CID 107036874) is (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone is COC1CCCN(C(=O)c2ccc(Br)cc2S)C1.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone?
The InChIKey is JALWKEZJAPLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-10-3-2-6-15(8-10)13(16)11-5-4-9(14)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3.
What are the key properties of (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone?
(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone has a molecular weight of 330.25 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 107036874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).