1-piperidin-1-yloctane-1-thione

C13H25NS — CID 45118754

IUPAC1-piperidin-1-yloctane-1-thione
SMILESCCCCCCCC(=S)N1CCCCC1
InChIInChI=1S/C13H25NS/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2-12H2,1H3
InChIKeyWBJXZURXHZRDQA-UHFFFAOYSA-N
MW227.42 g/mol
LogP4.16
Rot. Bonds6

About 1-piperidin-1-yloctane-1-thione

1-piperidin-1-yloctane-1-thione (PubChem CID 45118754) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-piperidin-1-yloctane-1-thione.

Molecular Properties

Compound Name1-piperidin-1-yloctane-1-thione
PubChem CID45118754
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-piperidin-1-yloctane-1-thione
SMILESCCCCCCCC(=S)N1CCCCC1
InChIInChI=1S/C13H25NS/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2-12H2,1H3
InChIKeyWBJXZURXHZRDQA-UHFFFAOYSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-morpholin-4-yldodecane-1-thione
CID 10379215
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
1-piperidin-1-ylnonane-1,3-dione
CID 134893639
12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one
CID 88795607
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate
CID 45118574
O-butyl piperidine-1-carbothioate
CID 86098621
cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yloctane-1-thione?
The IUPAC name of 1-piperidin-1-yloctane-1-thione (CID 45118754) is 1-piperidin-1-yloctane-1-thione.
What is the SMILES notation for 1-piperidin-1-yloctane-1-thione?
The canonical SMILES for 1-piperidin-1-yloctane-1-thione is CCCCCCCC(=S)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yloctane-1-thione?
The InChIKey is WBJXZURXHZRDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2-12H2,1H3.
What are the key properties of 1-piperidin-1-yloctane-1-thione?
1-piperidin-1-yloctane-1-thione has a molecular weight of 227.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yloctane-1-thione is sourced from PubChem (CID 45118754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).