tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate

C12H16Cl2N2O2S — CID 102761604

IUPACtert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCNc1nc(SCC(=O)OC(C)(C)C)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2O2S/c1-12(2,3)18-9(17)6-19-11-8(14)5-7(13)10(15-4)16-11/h5H,6H2,1-4H3,(H,15,16)
InChIKeyODKJLLNSFPODQM-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate

tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate (PubChem CID 102761604) has the molecular formula C12H16Cl2N2O2S and a molecular weight of 323.25 g/mol. Its IUPAC name is tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate
PubChem CID102761604
Molecular FormulaC12H16Cl2N2O2S
Molecular Weight323.25 g/mol
Exact Mass322.03
IUPAC Nametert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCNc1nc(SCC(=O)OC(C)(C)C)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2O2S/c1-12(2,3)18-9(17)6-19-11-8(14)5-7(13)10(15-4)16-11/h5H,6H2,1-4H3,(H,15,16)
InChIKeyODKJLLNSFPODQM-UHFFFAOYSA-N
XLogP3.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate (CID 102761604) is tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate is CNc1nc(SCC(=O)OC(C)(C)C)c(Cl)cc1Cl.
What is the InChIKey of tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is ODKJLLNSFPODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-12(2,3)18-9(17)6-19-11-8(14)5-7(13)10(15-4)16-11/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate?
tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 323.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 102761604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).