2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine

C12H12S4Se2 — CID 15455710

IUPAC2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine
SMILESC1CCC2=C(C1)SC(=C1[Se]C3=C(SCCS3)[Se]1)S2
InChIInChI=1S/C12H12S4Se2/c1-2-4-8-7(3-1)15-9(16-8)12-17-10-11(18-12)14-6-5-13-10/h1-6H2
InChIKeyOWNGBIVZHKCXBP-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.41
Rot. Bonds

About 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine

2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine (PubChem CID 15455710) has the molecular formula C12H12S4Se2 and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine
PubChem CID15455710
Molecular FormulaC12H12S4Se2
Molecular Weight442.42 g/mol
Exact Mass443.82
IUPAC Name2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine
SMILESC1CCC2=C(C1)SC(=C1[Se]C3=C(SCCS3)[Se]1)S2
InChIInChI=1S/C12H12S4Se2/c1-2-4-8-7(3-1)15-9(16-8)12-17-10-11(18-12)14-6-5-13-10/h1-6H2
InChIKeyOWNGBIVZHKCXBP-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine 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 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine (CID 15455710) is 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine is C1CCC2=C(C1)SC(=C1[Se]C3=C(SCCS3)[Se]1)S2.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine?
The InChIKey is OWNGBIVZHKCXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S4Se2/c1-2-4-8-7(3-1)15-9(16-8)12-17-10-11(18-12)14-6-5-13-10/h1-6H2.
What are the key properties of 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine?
2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine has a molecular weight of 442.42 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine is sourced from PubChem (CID 15455710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).