tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate

C13H20N2O2S — CID 116687805

IUPACtert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCNCc1ccc(SCC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)9-18-11-6-5-10(7-14-4)8-15-11/h5-6,8,14H,7,9H2,1-4H3
InChIKeyUVCBOJNCGJTJHE-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate

tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 116687805) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID116687805
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nametert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCNCc1ccc(SCC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)9-18-11-6-5-10(7-14-4)8-15-11/h5-6,8,14H,7,9H2,1-4H3
InChIKeyUVCBOJNCGJTJHE-UHFFFAOYSA-N
XLogP2.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate (CID 116687805) is tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate is CNCc1ccc(SCC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is UVCBOJNCGJTJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)9-18-11-6-5-10(7-14-4)8-15-11/h5-6,8,14H,7,9H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate?
tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 268.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 116687805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).