1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol

C16H33NOS — CID 12585233

IUPAC1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol
SMILESCCCCCCCCSCC(O)CN1CCCCC1
InChIInChI=1S/C16H33NOS/c1-2-3-4-5-6-10-13-19-15-16(18)14-17-11-8-7-9-12-17/h16,18H,2-15H2,1H3
InChIKeyNOTLKAJDWGUKMN-UHFFFAOYSA-N
MW287.51 g/mol
LogP3.93
Rot. Bonds11

About 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol

1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol (PubChem CID 12585233) has the molecular formula C16H33NOS and a molecular weight of 287.51 g/mol. Its IUPAC name is 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol
PubChem CID12585233
Molecular FormulaC16H33NOS
Molecular Weight287.51 g/mol
Exact Mass287.23
IUPAC Name1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol
SMILESCCCCCCCCSCC(O)CN1CCCCC1
InChIInChI=1S/C16H33NOS/c1-2-3-4-5-6-10-13-19-15-16(18)14-17-11-8-7-9-12-17/h16,18H,2-15H2,1H3
InChIKeyNOTLKAJDWGUKMN-UHFFFAOYSA-N
XLogP3.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 53.93
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-octylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol (CID 12585233) is 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol is CCCCCCCCSCC(O)CN1CCCCC1.
What is the InChIKey of 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The InChIKey is NOTLKAJDWGUKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NOS/c1-2-3-4-5-6-10-13-19-15-16(18)14-17-11-8-7-9-12-17/h16,18H,2-15H2,1H3.
What are the key properties of 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol?
1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol has a molecular weight of 287.51 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfanyl-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 12585233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).