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

C12H19NO5S2 — CID 118522865

IUPAC4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid
SMILESCN(CCCCS(=O)(=O)O)CC1COc2cscc2O1
InChIInChI=1S/C12H19NO5S2/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)
InChIKeyPGMOSZZZRQFBBA-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.49
Rot. Bonds7

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

4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid (PubChem CID 118522865) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid
PubChem CID118522865
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid
SMILESCN(CCCCS(=O)(=O)O)CC1COc2cscc2O1
InChIInChI=1S/C12H19NO5S2/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)
InChIKeyPGMOSZZZRQFBBA-UHFFFAOYSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ylmethyl(methyl)amino]ethanesulfonic acid
CID 118522852
Lithium 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonate
CID 118522860
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid
CID 118522861
Sodium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118522864
3-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonic acid
CID 118522873
2-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]ethanesulfonic acid
CID 118522888
Lithium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118522900
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonic acid
CID 118522901
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonate;triethylazanium
CID 118522902
3-[2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-yl(methyl)amino]propane-1-sulfonic acid
CID 118522903
Azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate
CID 118522906
4-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid
CID 118522907

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid (CID 118522865) is 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid is CN(CCCCS(=O)(=O)O)CC1COc2cscc2O1.
What is the InChIKey of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid?
The InChIKey is PGMOSZZZRQFBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/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).
What are the key properties of 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid?
4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid has a molecular weight of 321.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 118522865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).