[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

C15H20BrNOS — CID 80670099

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C15H20BrNOS/c1-19-14-7-3-2-6-13(14)15(18)17-10-4-5-12(11-17)8-9-16/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyQKKYBZFUXGMEGK-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.05
Rot. Bonds4

About [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 80670099) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID80670099
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C15H20BrNOS/c1-19-14-7-3-2-6-13(14)15(18)17-10-4-5-12(11-17)8-9-16/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyQKKYBZFUXGMEGK-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.05
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

[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42594765
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45224813
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 42377501
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
N-(4-methoxy-2-methylphenyl)-3-[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 25301291
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107229128
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 80670099) is [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is QKKYBZFUXGMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-19-14-7-3-2-6-13(14)15(18)17-10-4-5-12(11-17)8-9-16/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 342.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 80670099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).