5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C15H12O4S2 — CID 118443996

IUPAC5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESC#Cc1sc(-c2sc(C)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C15H12O4S2/c1-3-9-11-13(19-7-5-17-11)15(21-9)14-12-10(8(2)20-14)16-4-6-18-12/h1H,4-7H2,2H3
InChIKeyGBKKQDXEOLUEDT-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.31
Rot. Bonds1

About 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 118443996) has the molecular formula C15H12O4S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID118443996
Molecular FormulaC15H12O4S2
Molecular Weight320.39 g/mol
Exact Mass320.02
IUPAC Name5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESC#Cc1sc(-c2sc(C)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C15H12O4S2/c1-3-9-11-13(19-7-5-17-11)15(21-9)14-12-10(8(2)20-14)16-4-6-18-12/h1H,4-7H2,2H3
InChIKeyGBKKQDXEOLUEDT-UHFFFAOYSA-N
XLogP3.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 118443996) is 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is C#Cc1sc(-c2sc(C)c3c2OCCO3)c2c1OCCO2.
What is the InChIKey of 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is GBKKQDXEOLUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S2/c1-3-9-11-13(19-7-5-17-11)15(21-9)14-12-10(8(2)20-14)16-4-6-18-12/h1H,4-7H2,2H3.
What are the key properties of 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 320.39 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 118443996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).