O-(pyridin-4-ylmethyl) ethanethioate

C8H9NOS — CID 75412608

IUPACO-(pyridin-4-ylmethyl) ethanethioate
SMILESCC(=S)OCc1ccncc1
InChIInChI=1S/C8H9NOS/c1-7(11)10-6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
InChIKeyOQHZNAQPACAFMT-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.95
Rot. Bonds2

About O-(pyridin-4-ylmethyl) ethanethioate

O-(pyridin-4-ylmethyl) ethanethioate (PubChem CID 75412608) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is O-(pyridin-4-ylmethyl) ethanethioate.

Molecular Properties

Compound NameO-(pyridin-4-ylmethyl) ethanethioate
PubChem CID75412608
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameO-(pyridin-4-ylmethyl) ethanethioate
SMILESCC(=S)OCc1ccncc1
InChIInChI=1S/C8H9NOS/c1-7(11)10-6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
InChIKeyOQHZNAQPACAFMT-UHFFFAOYSA-N
XLogP1.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-benzyl ethanethioate;hydrochloride
CID 140957923
pyridin-4-ylmethoxymethanethioic S-acid
CID 145333664
O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate
CID 59806211
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639
N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine
CID 142944117
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
trimethyl(pyridin-4-ylmethoxy)silane
CID 45117506
pyridin-4-ylmethyl N-(diaminomethylidene)carbamate
CID 175822954
N-(pyridin-4-ylmethoxy)methanamine
CID 87262654
4-(propan-2-yloxymethyl)pyridine
CID 14442204
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
2-methyl-1-(pyridin-4-ylmethoxy)propan-2-ol
CID 143482158

Frequently Asked Questions

What is the IUPAC name of O-(pyridin-4-ylmethyl) ethanethioate?
The IUPAC name of O-(pyridin-4-ylmethyl) ethanethioate (CID 75412608) is O-(pyridin-4-ylmethyl) ethanethioate.
What is the SMILES notation for O-(pyridin-4-ylmethyl) ethanethioate?
The canonical SMILES for O-(pyridin-4-ylmethyl) ethanethioate is CC(=S)OCc1ccncc1.
What is the InChIKey of O-(pyridin-4-ylmethyl) ethanethioate?
The InChIKey is OQHZNAQPACAFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-7(11)10-6-8-2-4-9-5-3-8/h2-5H,6H2,1H3.
What are the key properties of O-(pyridin-4-ylmethyl) ethanethioate?
O-(pyridin-4-ylmethyl) ethanethioate has a molecular weight of 167.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(pyridin-4-ylmethyl) ethanethioate is sourced from PubChem (CID 75412608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).