4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol

C11H15NO5S — CID 79156861

IUPAC4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol
SMILESCc1ccc(OC2CS(=O)(=O)CC2O)c(CO)n1
InChIInChI=1S/C11H15NO5S/c1-7-2-3-10(8(4-13)12-7)17-11-6-18(15,16)5-9(11)14/h2-3,9,11,13-14H,4-6H2,1H3
InChIKeyIVQGYJMLQHRDSS-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.58
Rot. Bonds3

About 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol

4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol (PubChem CID 79156861) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol
PubChem CID79156861
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol
SMILESCc1ccc(OC2CS(=O)(=O)CC2O)c(CO)n1
InChIInChI=1S/C11H15NO5S/c1-7-2-3-10(8(4-13)12-7)17-11-6-18(15,16)5-9(11)14/h2-3,9,11,13-14H,4-6H2,1H3
InChIKeyIVQGYJMLQHRDSS-UHFFFAOYSA-N
XLogP-0.58
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol (CID 79156861) is 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol is Cc1ccc(OC2CS(=O)(=O)CC2O)c(CO)n1.
What is the InChIKey of 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol?
The InChIKey is IVQGYJMLQHRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-7-2-3-10(8(4-13)12-7)17-11-6-18(15,16)5-9(11)14/h2-3,9,11,13-14H,4-6H2,1H3.
What are the key properties of 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol?
4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol has a molecular weight of 273.31 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79156861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).