methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate

C12H18N2O2S — CID 80639695

IUPACmethyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCCNCc1cnc(SCC(=O)OC)c(C)c1
InChIInChI=1S/C12H18N2O2S/c1-4-13-6-10-5-9(2)12(14-7-10)17-8-11(15)16-3/h5,7,13H,4,6,8H2,1-3H3
InChIKeyNEZJUYZPAGIIOA-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate

methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 80639695) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate
PubChem CID80639695
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCCNCc1cnc(SCC(=O)OC)c(C)c1
InChIInChI=1S/C12H18N2O2S/c1-4-13-6-10-5-9(2)12(14-7-10)17-8-11(15)16-3/h5,7,13H,4,6,8H2,1-3H3
InChIKeyNEZJUYZPAGIIOA-UHFFFAOYSA-N
XLogP1.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-methyl-6-(5-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80651506
methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
N-[[5-methyl-6-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 106926520
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
methyl 3-[(5-formyl-3-methyl-2-pyridinyl)sulfanyl]propanoate
CID 80639443
3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651761
N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine
CID 80628187
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409
methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
CID 864543
N-[(6-butan-2-ylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 80639461
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 131052499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate (CID 80639695) is methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate is CCNCc1cnc(SCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is NEZJUYZPAGIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-13-6-10-5-9(2)12(14-7-10)17-8-11(15)16-3/h5,7,13H,4,6,8H2,1-3H3.
What are the key properties of methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 254.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 80639695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).