lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate

C11H16LiNO5S2 — CID 118522900

IUPAClithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
SMILESCN(CCCS(=O)(=O)[O-])CC1COc2cscc2O1.[Li+]
InChIInChI=1S/C11H17NO5S2.Li/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9;/h7-9H,2-6H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyVRXXZYUWAOYJQL-UHFFFAOYSA-M
MW313.33 g/mol
LogP-2.24
Rot. Bonds6

About lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate

lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate (PubChem CID 118522900) has the molecular formula C11H16LiNO5S2 and a molecular weight of 313.33 g/mol. Its IUPAC name is lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
PubChem CID118522900
Molecular FormulaC11H16LiNO5S2
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Namelithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
SMILESCN(CCCS(=O)(=O)[O-])CC1COc2cscc2O1.[Li+]
InChIInChI=1S/C11H17NO5S2.Li/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9;/h7-9H,2-6H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyVRXXZYUWAOYJQL-UHFFFAOYSA-M
XLogP-2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
The IUPAC name of lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate (CID 118522900) is lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate.
What is the SMILES notation for lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
The canonical SMILES for lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate is CN(CCCS(=O)(=O)[O-])CC1COc2cscc2O1.[Li+].
What is the InChIKey of lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
The InChIKey is VRXXZYUWAOYJQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO5S2.Li/c1-12(3-2-4-19(13,14)15)5-9-6-16-10-7-18-8-11(10)17-9;/h7-9H,2-6H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate?
lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate has a molecular weight of 313.33 g/mol, XLogP of -2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate is sourced from PubChem (CID 118522900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).