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

C11H17NO5S2 — CID 118522907

IUPAC4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCC1COc2cscc2O1
InChIInChI=1S/C11H17NO5S2/c13-19(14,15)4-2-1-3-12-5-9-6-16-10-7-18-8-11(10)17-9/h7-9,12H,1-6H2,(H,13,14,15)
InChIKeyOWFFINHRSJPHOL-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.15
Rot. Bonds7

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

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid (PubChem CID 118522907) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid
PubChem CID118522907
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCC1COc2cscc2O1
InChIInChI=1S/C11H17NO5S2/c13-19(14,15)4-2-1-3-12-5-9-6-16-10-7-18-8-11(10)17-9/h7-9,12H,1-6H2,(H,13,14,15)
InChIKeyOWFFINHRSJPHOL-UHFFFAOYSA-N
XLogP1.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid (CID 118522907) is 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid is O=S(=O)(O)CCCCNCC1COc2cscc2O1.
What is the InChIKey of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid?
The InChIKey is OWFFINHRSJPHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c13-19(14,15)4-2-1-3-12-5-9-6-16-10-7-18-8-11(10)17-9/h7-9,12H,1-6H2,(H,13,14,15).
What are the key properties of 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid?
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonic acid has a molecular weight of 307.39 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 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-ylmethylamino)butane-1-sulfonic acid is sourced from PubChem (CID 118522907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).