1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride

C16H34ClNOS — CID 70625265

IUPAC1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
SMILESCCCCCC(CC)SCC(O)CN1CCCCC1.Cl
InChIInChI=1S/C16H33NOS.ClH/c1-3-5-7-10-16(4-2)19-14-15(18)13-17-11-8-6-9-12-17;/h15-16,18H,3-14H2,1-2H3;1H
InChIKeyDBJZWDAEPQJRJE-UHFFFAOYSA-N
MW323.97 g/mol
LogP4.35
Rot. Bonds10

About 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride

1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride (PubChem CID 70625265) has the molecular formula C16H34ClNOS and a molecular weight of 323.97 g/mol. Its IUPAC name is 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
PubChem CID70625265
Molecular FormulaC16H34ClNOS
Molecular Weight323.97 g/mol
Exact Mass323.20
IUPAC Name1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
SMILESCCCCCC(CC)SCC(O)CN1CCCCC1.Cl
InChIInChI=1S/C16H33NOS.ClH/c1-3-5-7-10-16(4-2)19-14-15(18)13-17-11-8-6-9-12-17;/h15-16,18H,3-14H2,1-2H3;1H
InChIKeyDBJZWDAEPQJRJE-UHFFFAOYSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride (CID 70625265) is 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride is CCCCCC(CC)SCC(O)CN1CCCCC1.Cl.
What is the InChIKey of 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The InChIKey is DBJZWDAEPQJRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NOS.ClH/c1-3-5-7-10-16(4-2)19-14-15(18)13-17-11-8-6-9-12-17;/h15-16,18H,3-14H2,1-2H3;1H.
What are the key properties of 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride has a molecular weight of 323.97 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-3-ylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 70625265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).