S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate

C11H15NO3S — CID 59992616

IUPACS-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate
SMILESCOCCOCCC(=O)Sc1ccccn1
InChIInChI=1S/C11H15NO3S/c1-14-8-9-15-7-5-11(13)16-10-4-2-3-6-12-10/h2-4,6H,5,7-9H2,1H3
InChIKeyRZFMONHVUWKWHA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.75
Rot. Bonds7

About S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate

S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate (PubChem CID 59992616) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate.

Molecular Properties

Compound NameS-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate
PubChem CID59992616
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameS-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate
SMILESCOCCOCCC(=O)Sc1ccccn1
InChIInChI=1S/C11H15NO3S/c1-14-8-9-15-7-5-11(13)16-10-4-2-3-6-12-10/h2-4,6H,5,7-9H2,1H3
InChIKeyRZFMONHVUWKWHA-UHFFFAOYSA-N
XLogP1.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 octanethioate
CID 13265438
S-pyridin-2-yl pent-4-ynethioate
CID 58762612
S-pyridin-2-yl 2-[tert-butyl(dimethyl)silyl]oxyethanethioate
CID 101434122
S-pyridin-2-yl 4-methoxybenzenecarbothioate
CID 5097621
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
CID 118072306
tris[2-(2-methoxyethoxy)ethoxy]methyl 2-pyridin-2-ylacetate
CID 69399075
3-hydroxy-N-[3-(2-methoxyethoxy)propyl]pyridine-2-carboxamide
CID 104696914
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate?
The IUPAC name of S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate (CID 59992616) is S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate.
What is the SMILES notation for S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate?
The canonical SMILES for S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate is COCCOCCC(=O)Sc1ccccn1.
What is the InChIKey of S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate?
The InChIKey is RZFMONHVUWKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-14-8-9-15-7-5-11(13)16-10-4-2-3-6-12-10/h2-4,6H,5,7-9H2,1H3.
What are the key properties of S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate?
S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate has a molecular weight of 241.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate is sourced from PubChem (CID 59992616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).