3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate

C9H10O4S-2 — CID 59699495

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate
SMILES[O-]CC([O-])Cc1scc2c1OCCO2
InChIInChI=1S/C9H10O4S/c10-4-6(11)3-8-9-7(5-14-8)12-1-2-13-9/h5-6H,1-4H2/q-2
InChIKeySIKACLPJXUUUEU-UHFFFAOYSA-N
MW214.24 g/mol
LogP-0.85
Rot. Bonds3

About 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate (PubChem CID 59699495) has the molecular formula C9H10O4S-2 and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate
PubChem CID59699495
Molecular FormulaC9H10O4S-2
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate
SMILES[O-]CC([O-])Cc1scc2c1OCCO2
InChIInChI=1S/C9H10O4S/c10-4-6(11)3-8-9-7(5-14-8)12-1-2-13-9/h5-6H,1-4H2/q-2
InChIKeySIKACLPJXUUUEU-UHFFFAOYSA-N
XLogP-0.85
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate (CID 59699495) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate is [O-]CC([O-])Cc1scc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate?
The InChIKey is SIKACLPJXUUUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c10-4-6(11)3-8-9-7(5-14-8)12-1-2-13-9/h5-6H,1-4H2/q-2.
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate has a molecular weight of 214.24 g/mol, XLogP of -0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diolate is sourced from PubChem (CID 59699495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).