1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride

C20H42ClNOS — CID 70616979

IUPAC1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCSCC(O)CN1CCCCC1.Cl
InChIInChI=1S/C20H41NOS.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23-19-20(22)18-21-15-12-11-13-16-21;/h20,22H,2-19H2,1H3;1H
InChIKeyLHSZGZYXVKTPAP-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.91
Rot. Bonds15

About 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride

1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride (PubChem CID 70616979) has the molecular formula C20H42ClNOS and a molecular weight of 380.08 g/mol. Its IUPAC name is 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
PubChem CID70616979
Molecular FormulaC20H42ClNOS
Molecular Weight380.08 g/mol
Exact Mass379.27
IUPAC Name1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCSCC(O)CN1CCCCC1.Cl
InChIInChI=1S/C20H41NOS.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23-19-20(22)18-21-15-12-11-13-16-21;/h20,22H,2-19H2,1H3;1H
InChIKeyLHSZGZYXVKTPAP-UHFFFAOYSA-N
XLogP5.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.91
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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Related Compounds

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[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
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[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
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1-propylsulfanyloctan-2-ol
CID 65130128
1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine
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(2S)-3-piperidin-1-ylpropane-1,2-diol
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CID 11123044

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride (CID 70616979) is 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride is CCCCCCCCCCCCSCC(O)CN1CCCCC1.Cl.
What is the InChIKey of 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
The InChIKey is LHSZGZYXVKTPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NOS.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23-19-20(22)18-21-15-12-11-13-16-21;/h20,22H,2-19H2,1H3;1H.
What are the key properties of 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride?
1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride has a molecular weight of 380.08 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 70616979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).