lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate

C9H12LiNO5S2 — CID 118522860

IUPAClithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNCC1COc2cscc2O1.[Li+]
InChIInChI=1S/C9H13NO5S2.Li/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7;/h5-7,10H,1-4H2,(H,11,12,13);/q;+1/p-1
InChIKeyJUUXYNBSFWWWRK-UHFFFAOYSA-M
MW285.27 g/mol
LogP-2.97
Rot. Bonds5

About lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate

lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate (PubChem CID 118522860) has the molecular formula C9H12LiNO5S2 and a molecular weight of 285.27 g/mol. Its IUPAC name is lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate.

Molecular Properties

Compound Namelithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate
PubChem CID118522860
Molecular FormulaC9H12LiNO5S2
Molecular Weight285.27 g/mol
Exact Mass285.03
IUPAC Namelithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNCC1COc2cscc2O1.[Li+]
InChIInChI=1S/C9H13NO5S2.Li/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7;/h5-7,10H,1-4H2,(H,11,12,13);/q;+1/p-1
InChIKeyJUUXYNBSFWWWRK-UHFFFAOYSA-M
XLogP-2.97
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate?
The IUPAC name of lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate (CID 118522860) is lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate.
What is the SMILES notation for lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate?
The canonical SMILES for lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate is O=S(=O)([O-])CCNCC1COc2cscc2O1.[Li+].
What is the InChIKey of lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate?
The InChIKey is JUUXYNBSFWWWRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO5S2.Li/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7;/h5-7,10H,1-4H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate?
lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate has a molecular weight of 285.27 g/mol, XLogP of -2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate is sourced from PubChem (CID 118522860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).