2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride

C13H19BrClNS — CID 13058746

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride
SMILESCN1CCCCC1CSc1ccc(Br)cc1.Cl
InChIInChI=1S/C13H18BrNS.ClH/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13;/h5-8,12H,2-4,9-10H2,1H3;1H
InChIKeyCERMIWMJXGAVJD-UHFFFAOYSA-N
MW336.73 g/mol
LogP4.45
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride

2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride (PubChem CID 13058746) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride
PubChem CID13058746
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride
SMILESCN1CCCCC1CSc1ccc(Br)cc1.Cl
InChIInChI=1S/C13H18BrNS.ClH/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13;/h5-8,12H,2-4,9-10H2,1H3;1H
InChIKeyCERMIWMJXGAVJD-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride (CID 13058746) is 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride is CN1CCCCC1CSc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride?
The InChIKey is CERMIWMJXGAVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS.ClH/c1-15-9-3-2-4-12(15)10-16-13-7-5-11(14)6-8-13;/h5-8,12H,2-4,9-10H2,1H3;1H.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride?
2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride has a molecular weight of 336.73 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-1-methylpiperidine;hydrochloride is sourced from PubChem (CID 13058746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).