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

C12H18NNaO5S2 — CID 118522864

IUPACsodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
SMILESCN(CCCCS(=O)(=O)[O-])CC1COc2cscc2O1.[Na+]
InChIInChI=1S/C12H19NO5S2.Na/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
InChIKeyCCRUPDYRGFQNBH-UHFFFAOYSA-M
MW343.40 g/mol
LogP-1.85
Rot. Bonds7

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

sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate (PubChem CID 118522864) has the molecular formula C12H18NNaO5S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
PubChem CID118522864
Molecular FormulaC12H18NNaO5S2
Molecular Weight343.40 g/mol
Exact Mass343.05
IUPAC Namesodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
SMILESCN(CCCCS(=O)(=O)[O-])CC1COc2cscc2O1.[Na+]
InChIInChI=1S/C12H19NO5S2.Na/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
InChIKeyCCRUPDYRGFQNBH-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 ≤ 500343.40
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 sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
The IUPAC name of sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate (CID 118522864) is sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
The canonical SMILES for sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate is CN(CCCCS(=O)(=O)[O-])CC1COc2cscc2O1.[Na+].
What is the InChIKey of sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
The InChIKey is CCRUPDYRGFQNBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO5S2.Na/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 sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate?
sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate has a molecular weight of 343.40 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 sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate is sourced from PubChem (CID 118522864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).