3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate

C10H10O5S — CID 146619152

IUPAC3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate
SMILESC=COC(=O)OC1COc2cscc2OC1
InChIInChI=1S/C10H10O5S/c1-2-12-10(11)15-7-3-13-8-5-16-6-9(8)14-4-7/h2,5-7H,1,3-4H2
InChIKeyISTSVMIHYISUOI-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.18
Rot. Bonds2

About 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate

3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate (PubChem CID 146619152) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate.

Molecular Properties

Compound Name3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate
PubChem CID146619152
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate
SMILESC=COC(=O)OC1COc2cscc2OC1
InChIInChI=1S/C10H10O5S/c1-2-12-10(11)15-7-3-13-8-5-16-6-9(8)14-4-7/h2,5-7H,1,3-4H2
InChIKeyISTSVMIHYISUOI-UHFFFAOYSA-N
XLogP2.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate?
The IUPAC name of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate (CID 146619152) is 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate.
What is the SMILES notation for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate?
The canonical SMILES for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate is C=COC(=O)OC1COc2cscc2OC1.
What is the InChIKey of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate?
The InChIKey is ISTSVMIHYISUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-2-12-10(11)15-7-3-13-8-5-16-6-9(8)14-4-7/h2,5-7H,1,3-4H2.
What are the key properties of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate?
3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate has a molecular weight of 242.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-yl ethenyl carbonate is sourced from PubChem (CID 146619152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).