S-pyridin-2-yl octanethioate

C13H19NOS — CID 13265438

IUPACS-pyridin-2-yl octanethioate
SMILESCCCCCCCC(=O)Sc1ccccn1
InChIInChI=1S/C13H19NOS/c1-2-3-4-5-6-10-13(15)16-12-9-7-8-11-14-12/h7-9,11H,2-6,10H2,1H3
InChIKeyJRVYPYKANCYOFX-UHFFFAOYSA-N
MW237.37 g/mol
LogP4.06
Rot. Bonds7

About S-pyridin-2-yl octanethioate

S-pyridin-2-yl octanethioate (PubChem CID 13265438) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is S-pyridin-2-yl octanethioate.

Molecular Properties

Compound NameS-pyridin-2-yl octanethioate
PubChem CID13265438
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameS-pyridin-2-yl octanethioate
SMILESCCCCCCCC(=O)Sc1ccccn1
InChIInChI=1S/C13H19NOS/c1-2-3-4-5-6-10-13(15)16-12-9-7-8-11-14-12/h7-9,11H,2-6,10H2,1H3
InChIKeyJRVYPYKANCYOFX-UHFFFAOYSA-N
XLogP4.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-pyridin-2-yl pent-4-ynethioate
CID 58762612
S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate
CID 59992616
1-pyridin-2-ylhexan-1-one
CID 556347
1-pyridin-2-yldecan-2-one
CID 62622628
2-pyridin-2-ylsulfanyl-N-tetradecylacetamide
CID 2802554
2-pyridin-2-yldodecan-3-one
CID 66446795
pyridin-2-yl hexadecanoate;hydrochloride
CID 70209736
(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide
CID 146180888
(2-decanoyloxy-1,2-dipyridin-2-ylethenyl) decanoate
CID 54192954
3-pyridin-2-yldecan-4-one
CID 151300777
S-pyridin-2-yl 2-[tert-butyl(dimethyl)silyl]oxyethanethioate
CID 101434122
heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
CID 161313106

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl octanethioate?
The IUPAC name of S-pyridin-2-yl octanethioate (CID 13265438) is S-pyridin-2-yl octanethioate.
What is the SMILES notation for S-pyridin-2-yl octanethioate?
The canonical SMILES for S-pyridin-2-yl octanethioate is CCCCCCCC(=O)Sc1ccccn1.
What is the InChIKey of S-pyridin-2-yl octanethioate?
The InChIKey is JRVYPYKANCYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-3-4-5-6-10-13(15)16-12-9-7-8-11-14-12/h7-9,11H,2-6,10H2,1H3.
What are the key properties of S-pyridin-2-yl octanethioate?
S-pyridin-2-yl octanethioate has a molecular weight of 237.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl octanethioate is sourced from PubChem (CID 13265438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).