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

C12H18KNO5S2 — CID 118523113

IUPACpotassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
SMILESCN(CCCCS(=O)(=O)[O-])CC1COc2cscc2O1.[K+]
InChIInChI=1S/C12H19NO5S2.K/c1-13(4-2-3-5-20(14,15)16)6-10-7-17-11-8-19-9-12(11)18-10;/h8-10H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyWAFHEGAPUJFIAC-UHFFFAOYSA-M
MW359.51 g/mol
LogP-1.85
Rot. Bonds7

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

potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate (PubChem CID 118523113) has the molecular formula C12H18KNO5S2 and a molecular weight of 359.51 g/mol. Its IUPAC name is potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
PubChem CID118523113
Molecular FormulaC12H18KNO5S2
Molecular Weight359.51 g/mol
Exact Mass359.03
IUPAC Namepotassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
SMILESCN(CCCCS(=O)(=O)[O-])CC1COc2cscc2O1.[K+]
InChIInChI=1S/C12H19NO5S2.K/c1-13(4-2-3-5-20(14,15)16)6-10-7-17-11-8-19-9-12(11)18-10;/h8-10H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyWAFHEGAPUJFIAC-UHFFFAOYSA-M
XLogP-1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
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'}

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

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Related Compounds

azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
CID 118523278
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
CID 118523049
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
CID 135345680
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
CID 118523163
potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
CID 118522898
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
CID 172746801
CID 172746801
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
CID 170170964

Frequently Asked Questions

What is the IUPAC name of potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
The IUPAC name of potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate (CID 118523113) is potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate.
What is the SMILES notation for potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
The canonical SMILES for potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate is CN(CCCCS(=O)(=O)[O-])CC1COc2cscc2O1.[K+].
What is the InChIKey of potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
The InChIKey is WAFHEGAPUJFIAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO5S2.K/c1-13(4-2-3-5-20(14,15)16)6-10-7-17-11-8-19-9-12(11)18-10;/h8-10H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate has a molecular weight of 359.51 g/mol, XLogP of -1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate is sourced from PubChem (CID 118523113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).