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

C9H12O4S — CID 59699496

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol
SMILESOCC(O)Cc1scc2c1OCCO2
InChIInChI=1S/C9H12O4S/c10-4-6(11)3-8-9-7(5-14-8)12-1-2-13-9/h5-6,10-11H,1-4H2
InChIKeyVXTWEIQRWMBOKQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.41
Rot. Bonds3

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

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol (PubChem CID 59699496) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol
PubChem CID59699496
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol
SMILESOCC(O)Cc1scc2c1OCCO2
InChIInChI=1S/C9H12O4S/c10-4-6(11)3-8-9-7(5-14-8)12-1-2-13-9/h5-6,10-11H,1-4H2
InChIKeyVXTWEIQRWMBOKQ-UHFFFAOYSA-N
XLogP0.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
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-diol?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol (CID 59699496) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol is OCC(O)Cc1scc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol?
The InChIKey is VXTWEIQRWMBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c10-4-6(11)3-8-9-7(5-14-8)12-1-2-13-9/h5-6,10-11H,1-4H2.
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)propane-1,2-diol has a molecular weight of 216.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 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-diol is sourced from PubChem (CID 59699496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).