4-piperidin-1-yloctane-1-thiol

C13H27NS — CID 23362410

IUPAC4-piperidin-1-yloctane-1-thiol
SMILESCCCCC(CCCS)N1CCCCC1
InChIInChI=1S/C13H27NS/c1-2-3-8-13(9-7-12-15)14-10-5-4-6-11-14/h13,15H,2-12H2,1H3
InChIKeyQOZFLQDRKNGSJE-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.74
Rot. Bonds7

About 4-piperidin-1-yloctane-1-thiol

4-piperidin-1-yloctane-1-thiol (PubChem CID 23362410) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 4-piperidin-1-yloctane-1-thiol.

Molecular Properties

Compound Name4-piperidin-1-yloctane-1-thiol
PubChem CID23362410
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name4-piperidin-1-yloctane-1-thiol
SMILESCCCCC(CCCS)N1CCCCC1
InChIInChI=1S/C13H27NS/c1-2-3-8-13(9-7-12-15)14-10-5-4-6-11-14/h13,15H,2-12H2,1H3
InChIKeyQOZFLQDRKNGSJE-UHFFFAOYSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.74
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 4-piperidin-1-yloctane-1-thiol?
The IUPAC name of 4-piperidin-1-yloctane-1-thiol (CID 23362410) is 4-piperidin-1-yloctane-1-thiol.
What is the SMILES notation for 4-piperidin-1-yloctane-1-thiol?
The canonical SMILES for 4-piperidin-1-yloctane-1-thiol is CCCCC(CCCS)N1CCCCC1.
What is the InChIKey of 4-piperidin-1-yloctane-1-thiol?
The InChIKey is QOZFLQDRKNGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-2-3-8-13(9-7-12-15)14-10-5-4-6-11-14/h13,15H,2-12H2,1H3.
What are the key properties of 4-piperidin-1-yloctane-1-thiol?
4-piperidin-1-yloctane-1-thiol has a molecular weight of 229.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yloctane-1-thiol is sourced from PubChem (CID 23362410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).