1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride

C21H27BrClNOS — CID 19817115

IUPAC1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride
SMILESCl.OC(CSc1ccc(Br)cc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26BrNOS.ClH/c22-19-6-8-21(9-7-19)25-16-20(24)15-23-12-10-18(11-13-23)14-17-4-2-1-3-5-17;/h1-9,18,20,24H,10-16H2;1H
InChIKeyUYIDKQZVJXDTMQ-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.28
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride

1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride (PubChem CID 19817115) has the molecular formula C21H27BrClNOS and a molecular weight of 456.88 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride
PubChem CID19817115
Molecular FormulaC21H27BrClNOS
Molecular Weight456.88 g/mol
Exact Mass455.07
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride
SMILESCl.OC(CSc1ccc(Br)cc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26BrNOS.ClH/c22-19-6-8-21(9-7-19)25-16-20(24)15-23-12-10-18(11-13-23)14-17-4-2-1-3-5-17;/h1-9,18,20,24H,10-16H2;1H
InChIKeyUYIDKQZVJXDTMQ-UHFFFAOYSA-N
XLogP5.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride (CID 19817115) is 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride is Cl.OC(CSc1ccc(Br)cc1)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride?
The InChIKey is UYIDKQZVJXDTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNOS.ClH/c22-19-6-8-21(9-7-19)25-16-20(24)15-23-12-10-18(11-13-23)14-17-4-2-1-3-5-17;/h1-9,18,20,24H,10-16H2;1H.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride?
1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride has a molecular weight of 456.88 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenyl)sulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 19817115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).