methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate

C11H13NO5S — CID 57202759

IUPACmethyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate
SMILESCOC(=O)C(S)(OC(C)=O)c1cccnc1OC
InChIInChI=1S/C11H13NO5S/c1-7(13)17-11(18,10(14)16-3)8-5-4-6-12-9(8)15-2/h4-6,18H,1-3H3
InChIKeyYHHDCMKBZQCMCX-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.91
Rot. Bonds4

About methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate

methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate (PubChem CID 57202759) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate
PubChem CID57202759
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate
SMILESCOC(=O)C(S)(OC(C)=O)c1cccnc1OC
InChIInChI=1S/C11H13NO5S/c1-7(13)17-11(18,10(14)16-3)8-5-4-6-12-9(8)15-2/h4-6,18H,1-3H3
InChIKeyYHHDCMKBZQCMCX-UHFFFAOYSA-N
XLogP0.91
TPSA74.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-3-pyridinyl)-[2-(trifluoromethyl)phenyl]methanone
CID 105098109
N-(2-hydroxy-2-methylpropyl)-2-methoxypyridine-3-carboxamide
CID 65109453
2-(2-methoxy-3-pyridinyl)-2-methylpropan-1-amine
CID 130543295
[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
CID 13052057
N-(2-cyanopropan-2-yl)-2-methoxypyridine-3-carboxamide
CID 60966818
acetyloxy-[(2-methoxy-3-pyridinyl)oxy]lead
CID 164850510
2-methoxy-3-(trifluoromethylsulfonyl)pyridine
CID 67361134
2-methoxypyridin-3-ol;hydrate
CID 132769884
2-methoxy-N-[(2-methylpropan-2-yl)oxy]pyridine-3-carboxamide
CID 82724055
1-amino-1-(2-methoxy-3-pyridinyl)propan-2-one
CID 55295483
3-[(2-methoxy-3-pyridinyl)amino]but-2-enoic acid
CID 122442933
tert-butyl N-[3-[(2-methoxy-3-pyridinyl)methylamino]cyclobutyl]carbamate
CID 103759532

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate?
The IUPAC name of methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate (CID 57202759) is methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate.
What is the SMILES notation for methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate?
The canonical SMILES for methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate is COC(=O)C(S)(OC(C)=O)c1cccnc1OC.
What is the InChIKey of methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate?
The InChIKey is YHHDCMKBZQCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(13)17-11(18,10(14)16-3)8-5-4-6-12-9(8)15-2/h4-6,18H,1-3H3.
What are the key properties of methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate?
methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate has a molecular weight of 271.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-(2-methoxy-3-pyridinyl)-2-sulfanylacetate is sourced from PubChem (CID 57202759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).