2-[(4-bromophenyl)sulfanylmethyl]piperidine

C12H16BrNS — CID 13058743

IUPAC2-[(4-bromophenyl)sulfanylmethyl]piperidine
SMILESBrc1ccc(SCC2CCCCN2)cc1
InChIInChI=1S/C12H16BrNS/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h4-7,11,14H,1-3,8-9H2
InChIKeyBHNBREVDQYPEDB-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.68
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]piperidine

2-[(4-bromophenyl)sulfanylmethyl]piperidine (PubChem CID 13058743) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]piperidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]piperidine
PubChem CID13058743
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]piperidine
SMILESBrc1ccc(SCC2CCCCN2)cc1
InChIInChI=1S/C12H16BrNS/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h4-7,11,14H,1-3,8-9H2
InChIKeyBHNBREVDQYPEDB-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]piperidine?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]piperidine (CID 13058743) is 2-[(4-bromophenyl)sulfanylmethyl]piperidine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]piperidine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]piperidine is Brc1ccc(SCC2CCCCN2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]piperidine?
The InChIKey is BHNBREVDQYPEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h4-7,11,14H,1-3,8-9H2.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]piperidine?
2-[(4-bromophenyl)sulfanylmethyl]piperidine has a molecular weight of 286.24 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]piperidine is sourced from PubChem (CID 13058743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).