1-Piperidin-1-yloctane-4-thiol

C13H27NS — CID 23362337

IUPAC1-piperidin-1-yloctane-4-thiol
SMILESCCCCC(CCCN1CCCCC1)S
InChIInChI=1S/C13H27NS/c1-2-3-8-13(15)9-7-12-14-10-5-4-6-11-14/h13,15H,2-12H2,1H3
InChIKeyFPFNCRYXVGSCLE-UHFFFAOYSA-N
MW229.43 g/mol
LogP4.00
Rot. Bonds7

About 1-Piperidin-1-yloctane-4-thiol

1-Piperidin-1-yloctane-4-thiol (PubChem CID 23362337) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-piperidin-1-yloctane-4-thiol.

Molecular Properties

Compound Name1-Piperidin-1-yloctane-4-thiol
PubChem CID23362337
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-piperidin-1-yloctane-4-thiol
SMILESCCCCC(CCCN1CCCCC1)S
InChIInChI=1S/C13H27NS/c1-2-3-8-13(15)9-7-12-14-10-5-4-6-11-14/h13,15H,2-12H2,1H3
InChIKeyFPFNCRYXVGSCLE-UHFFFAOYSA-N
XLogP4.00
TPSA4.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity143

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-Piperidin-1-yloctane-4-thiol?
The IUPAC name of 1-Piperidin-1-yloctane-4-thiol (CID 23362337) is 1-piperidin-1-yloctane-4-thiol.
What is the SMILES notation for 1-Piperidin-1-yloctane-4-thiol?
The canonical SMILES for 1-Piperidin-1-yloctane-4-thiol is CCCCC(CCCN1CCCCC1)S.
What is the InChIKey of 1-Piperidin-1-yloctane-4-thiol?
The InChIKey is FPFNCRYXVGSCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-2-3-8-13(15)9-7-12-14-10-5-4-6-11-14/h13,15H,2-12H2,1H3.
What are the key properties of 1-Piperidin-1-yloctane-4-thiol?
1-Piperidin-1-yloctane-4-thiol has a molecular weight of 229.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Piperidin-1-yloctane-4-thiol is sourced from PubChem (CID 23362337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).