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

C9H13NO5S2 — CID 118522861

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCC1COc2cscc2O1
InChIInChI=1S/C9H13NO5S2/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7/h5-7,10H,1-4H2,(H,11,12,13)
InChIKeyRXCMVSUQWOJXCD-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.37
Rot. Bonds5

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

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid (PubChem CID 118522861) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid
PubChem CID118522861
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCC1COc2cscc2O1
InChIInChI=1S/C9H13NO5S2/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7/h5-7,10H,1-4H2,(H,11,12,13)
InChIKeyRXCMVSUQWOJXCD-UHFFFAOYSA-N
XLogP0.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.37
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 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid (CID 118522861) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid is O=S(=O)(O)CCNCC1COc2cscc2O1.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid?
The InChIKey is RXCMVSUQWOJXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c11-17(12,13)2-1-10-3-7-4-14-8-5-16-6-9(8)15-7/h5-7,10H,1-4H2,(H,11,12,13).
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid has a molecular weight of 279.34 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)ethanesulfonic acid is sourced from PubChem (CID 118522861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).