sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate

C10H14NNaO5S2 — CID 118523278

IUPACsodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNCC1COc2cscc2O1.[Na+]
InChIInChI=1S/C10H15NO5S2.Na/c12-18(13,14)3-1-2-11-4-8-5-15-9-6-17-7-10(9)16-8;/h6-8,11H,1-5H2,(H,12,13,14);/q;+1/p-1
InChIKeyLXBOQEVRPKHPGV-UHFFFAOYSA-M
MW315.35 g/mol
LogP-2.58
Rot. Bonds6

About sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate

sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate (PubChem CID 118523278) has the molecular formula C10H14NNaO5S2 and a molecular weight of 315.35 g/mol. Its IUPAC name is sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
PubChem CID118523278
Molecular FormulaC10H14NNaO5S2
Molecular Weight315.35 g/mol
Exact Mass315.02
IUPAC Namesodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNCC1COc2cscc2O1.[Na+]
InChIInChI=1S/C10H15NO5S2.Na/c12-18(13,14)3-1-2-11-4-8-5-15-9-6-17-7-10(9)16-8;/h6-8,11H,1-5H2,(H,12,13,14);/q;+1/p-1
InChIKeyLXBOQEVRPKHPGV-UHFFFAOYSA-M
XLogP-2.58
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-2.58
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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Related Compounds

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate;triethylazanium
CID 118523163
azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
CID 118523049
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
CID 135345680
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
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
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
CID 118522898
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate (CID 118523278) is sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate is O=S(=O)([O-])CCCNCC1COc2cscc2O1.[Na+].
What is the InChIKey of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate?
The InChIKey is LXBOQEVRPKHPGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO5S2.Na/c12-18(13,14)3-1-2-11-4-8-5-15-9-6-17-7-10(9)16-8;/h6-8,11H,1-5H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate?
sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate has a molecular weight of 315.35 g/mol, XLogP of -2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate is sourced from PubChem (CID 118523278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).