methyl 6-phenylsulfanylpyridine-3-carboxylate

C13H11NO2S — CID 54238786

IUPACmethyl 6-phenylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Sc2ccccc2)nc1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)10-7-8-12(14-9-10)17-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyQOMIDTSCNRWRPF-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.02
Rot. Bonds3

About methyl 6-phenylsulfanylpyridine-3-carboxylate

methyl 6-phenylsulfanylpyridine-3-carboxylate (PubChem CID 54238786) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 6-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenylsulfanylpyridine-3-carboxylate
PubChem CID54238786
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namemethyl 6-phenylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Sc2ccccc2)nc1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)10-7-8-12(14-9-10)17-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyQOMIDTSCNRWRPF-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959
methyl 5-phenylsulfanylpyrazine-2-carboxylate
CID 103772075
methyl 6-tert-butylsulfanylpyridine-3-carboxylate
CID 102546899
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882
6-(2-methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 55136319
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
ethane;methyl 6-benzamidopyridine-3-carboxylate
CID 91195390
ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
CID 129404975
methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate
CID 99864587
methyl 2-phenoxypyrimidine-5-carboxylate
CID 68554907

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 6-phenylsulfanylpyridine-3-carboxylate (CID 54238786) is methyl 6-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-phenylsulfanylpyridine-3-carboxylate is COC(=O)c1ccc(Sc2ccccc2)nc1.
What is the InChIKey of methyl 6-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is QOMIDTSCNRWRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-16-13(15)10-7-8-12(14-9-10)17-11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of methyl 6-phenylsulfanylpyridine-3-carboxylate?
methyl 6-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 245.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 54238786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).