2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone

C13H16BrNOS — CID 900695

IUPAC2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C13H16BrNOS/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyJVWQRPBKGRXMIC-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.55
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone

2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 900695) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID900695
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C13H16BrNOS/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyJVWQRPBKGRXMIC-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-Bromophenyl)sulfanylethyl]-1-methyl-1,4-diazepan-5-one
CID 16060990
2-(4-bromophenyl)sulfanyl-N-cycloheptylacetamide
CID 2340213
2-[(4-Bromophenyl)sulfinyl]-1-(4-morpholinyl)ethanone
CID 3789436
1-(Azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
CID 4691630
AC1Lgqzx
CID 875426
2-[(4-Bromophenyl)sulfanyl]-1-morpholino-1-ethanone
CID 1486399
1-[4-[2-(4-Bromophenyl)sulfonylethyl]piperazin-1-yl]ethanone
CID 8904114
(5S)-1-[2-(4-bromophenyl)sulfanylethyl]-5-methylazepan-2-one
CID 42628527
2-[(4-Bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride
CID 13058746
1-{[(3-Bromobenzyl)thio]acetyl}piperidine
CID 787786
2-(4-bromophenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 2341548
2-((4-Bromophenyl)thio)-N-cyclopentylacetamide
CID 2351741

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone (CID 900695) is 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1ccc(Br)cc1)N1CCCCC1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is JVWQRPBKGRXMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone?
2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 314.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 900695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).