methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate

C10H14N2O2S — CID 80886345

IUPACmethyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate
SMILESCNc1cccc(SCCC(=O)OC)n1
InChIInChI=1S/C10H14N2O2S/c1-11-8-4-3-5-9(12-8)15-7-6-10(13)14-2/h3-5H,6-7H2,1-2H3,(H,11,12)
InChIKeyBOCDZUGBJFSNMZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.78
Rot. Bonds5

About methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate

methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 80886345) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate
PubChem CID80886345
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate
SMILESCNc1cccc(SCCC(=O)OC)n1
InChIInChI=1S/C10H14N2O2S/c1-11-8-4-3-5-9(12-8)15-7-6-10(13)14-2/h3-5H,6-7H2,1-2H3,(H,11,12)
InChIKeyBOCDZUGBJFSNMZ-UHFFFAOYSA-N
XLogP1.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]propanoate
CID 80884659
methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
CID 80885986
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-2-carboxylic acid
CID 60730616
N-methyl-6-(2-methylsulfonylethylsulfanyl)pyridin-2-amine
CID 80883727
ethyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
CID 80885994
methyl 3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]sulfanyl]propanoate
CID 171618510
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
N-methyl-6-methylsulfanylpyridin-2-amine
CID 59956274
methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
CID 80963243
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
methyl 3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80940205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate (CID 80886345) is methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate is CNc1cccc(SCCC(=O)OC)n1.
What is the InChIKey of methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is BOCDZUGBJFSNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-11-8-4-3-5-9(12-8)15-7-6-10(13)14-2/h3-5H,6-7H2,1-2H3,(H,11,12).
What are the key properties of methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate?
methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 226.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(methylamino)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 80886345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).