2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone

C14H18BrNOS — CID 60634872

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESCc1cc(Br)ccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C14H18BrNOS/c1-11-9-12(15)5-6-13(11)18-10-14(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyUVTCHMKLPMSSIG-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.86
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone

2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 60634872) has the molecular formula C14H18BrNOS and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID60634872
Molecular FormulaC14H18BrNOS
Molecular Weight328.27 g/mol
Exact Mass327.03
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESCc1cc(Br)ccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C14H18BrNOS/c1-11-9-12(15)5-6-13(11)18-10-14(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyUVTCHMKLPMSSIG-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 78803723
5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
CID 114235947
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone (CID 60634872) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone is Cc1cc(Br)ccc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is UVTCHMKLPMSSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-11-9-12(15)5-6-13(11)18-10-14(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone?
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 328.27 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 60634872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).