ethyl 6-methanethioyloxypyridine-3-carboxylate

C9H9NO3S — CID 87198235

IUPACethyl 6-methanethioyloxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC=S)nc1
InChIInChI=1S/C9H9NO3S/c1-2-12-9(11)7-3-4-8(10-5-7)13-6-14/h3-6H,2H2,1H3
InChIKeyINCIAXNPLYNFLX-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.59
Rot. Bonds4

About ethyl 6-methanethioyloxypyridine-3-carboxylate

ethyl 6-methanethioyloxypyridine-3-carboxylate (PubChem CID 87198235) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is ethyl 6-methanethioyloxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methanethioyloxypyridine-3-carboxylate
PubChem CID87198235
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Nameethyl 6-methanethioyloxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC=S)nc1
InChIInChI=1S/C9H9NO3S/c1-2-12-9(11)7-3-4-8(10-5-7)13-6-14/h3-6H,2H2,1H3
InChIKeyINCIAXNPLYNFLX-UHFFFAOYSA-N
XLogP1.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 103866910
ethyl 6-pyridin-3-yloxypyridine-3-carboxylate
CID 23149048
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
ethyl 6-[4-(methylaminomethyl)phenoxy]pyridine-3-carboxylate
CID 106486678
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
ethyl 6-(4-propan-2-ylphenoxy)pyridine-3-carboxylate
CID 23148939
ethyl 6-(2-fluorophenoxy)pyridine-3-carboxylate
CID 23148943
ethyl 6-(2-amino-3-hydroxyphenoxy)pyridine-3-carboxylate
CID 114764586
ethyl 6-(piperidin-4-ylmethoxy)pyridine-3-carboxylate
CID 62348809
ethyl 6-[4-(2-methylbutan-2-yl)phenoxy]pyridine-3-carboxylate
CID 130434959
ethyl 6-(2-methylcyclohexyl)oxypyridine-3-carboxylate
CID 114074875

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methanethioyloxypyridine-3-carboxylate?
The IUPAC name of ethyl 6-methanethioyloxypyridine-3-carboxylate (CID 87198235) is ethyl 6-methanethioyloxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methanethioyloxypyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methanethioyloxypyridine-3-carboxylate is CCOC(=O)c1ccc(OC=S)nc1.
What is the InChIKey of ethyl 6-methanethioyloxypyridine-3-carboxylate?
The InChIKey is INCIAXNPLYNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-12-9(11)7-3-4-8(10-5-7)13-6-14/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-methanethioyloxypyridine-3-carboxylate?
ethyl 6-methanethioyloxypyridine-3-carboxylate has a molecular weight of 211.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methanethioyloxypyridine-3-carboxylate is sourced from PubChem (CID 87198235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).