5-(1,3-dithian-2-yl)-1,3-benzodioxole

C11H12O2S2 — CID 11107478

IUPAC5-(1,3-dithian-2-yl)-1,3-benzodioxole
SMILESc1cc2c(cc1C1SCCCS1)OCO2
InChIInChI=1S/C11H12O2S2/c1-4-14-11(15-5-1)8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,1,4-5,7H2
InChIKeyDMJZKGGHTJZDBW-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.28
Rot. Bonds1

About 5-(1,3-dithian-2-yl)-1,3-benzodioxole

5-(1,3-dithian-2-yl)-1,3-benzodioxole (PubChem CID 11107478) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-1,3-benzodioxole
PubChem CID11107478
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name5-(1,3-dithian-2-yl)-1,3-benzodioxole
SMILESc1cc2c(cc1C1SCCCS1)OCO2
InChIInChI=1S/C11H12O2S2/c1-4-14-11(15-5-1)8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,1,4-5,7H2
InChIKeyDMJZKGGHTJZDBW-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(1,3-dithian-2-yl)-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)-1,3-benzodioxole?
The IUPAC name of 5-(1,3-dithian-2-yl)-1,3-benzodioxole (CID 11107478) is 5-(1,3-dithian-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-1,3-benzodioxole?
The canonical SMILES for 5-(1,3-dithian-2-yl)-1,3-benzodioxole is c1cc2c(cc1C1SCCCS1)OCO2.
What is the InChIKey of 5-(1,3-dithian-2-yl)-1,3-benzodioxole?
The InChIKey is DMJZKGGHTJZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-4-14-11(15-5-1)8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,1,4-5,7H2.
What are the key properties of 5-(1,3-dithian-2-yl)-1,3-benzodioxole?
5-(1,3-dithian-2-yl)-1,3-benzodioxole has a molecular weight of 240.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 11107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).