1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone

C8H14BrNOS — CID 80660566

IUPAC1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(Br)C1
InChIInChI=1S/C8H14BrNOS/c1-12-6-8(11)10-4-2-3-7(9)5-10/h7H,2-6H2,1H3
InChIKeyXDWVPKYZIFDYFD-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.74
Rot. Bonds2

About 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone

1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone (PubChem CID 80660566) has the molecular formula C8H14BrNOS and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone
PubChem CID80660566
Molecular FormulaC8H14BrNOS
Molecular Weight252.18 g/mol
Exact Mass251.00
IUPAC Name1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(Br)C1
InChIInChI=1S/C8H14BrNOS/c1-12-6-8(11)10-4-2-3-7(9)5-10/h7H,2-6H2,1H3
InChIKeyXDWVPKYZIFDYFD-UHFFFAOYSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone
CID 80661364
1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
CID 80660576
1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone
CID 130987268
1-(aziridin-1-yl)-2-methylsulfanylethanone
CID 130677613
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 106671457
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone (CID 80660566) is 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CCCC(Br)C1.
What is the InChIKey of 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is XDWVPKYZIFDYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNOS/c1-12-6-8(11)10-4-2-3-7(9)5-10/h7H,2-6H2,1H3.
What are the key properties of 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone?
1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 252.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 80660566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).