methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate

C9H12N2O2S — CID 80885986

IUPACmethyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCNc1cccc(SCC(=O)OC)n1
InChIInChI=1S/C9H12N2O2S/c1-10-7-4-3-5-8(11-7)14-6-9(12)13-2/h3-5H,6H2,1-2H3,(H,10,11)
InChIKeyBEHFTBCZFRTBMG-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.39
Rot. Bonds4

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

methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate (PubChem CID 80885986) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
PubChem CID80885986
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCNc1cccc(SCC(=O)OC)n1
InChIInChI=1S/C9H12N2O2S/c1-10-7-4-3-5-8(11-7)14-6-9(12)13-2/h3-5H,6H2,1-2H3,(H,10,11)
InChIKeyBEHFTBCZFRTBMG-UHFFFAOYSA-N
XLogP1.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate (CID 80885986) is methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate is CNc1cccc(SCC(=O)OC)n1.
What is the InChIKey of methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is BEHFTBCZFRTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-10-7-4-3-5-8(11-7)14-6-9(12)13-2/h3-5H,6H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 212.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 80885986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).