2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine

C17H14O2S8 — CID 177493509

About 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine

2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine (PubChem CID 177493509) has the molecular formula C17H14O2S8 and a molecular weight of 506.83 g/mol. Its IUPAC name is 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine.

Molecular Properties

• Compound Name: 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine
• PubChem CID: 177493509
• Molecular Formula: C17H14O2S8
• Molecular Weight: 506.83 g/mol
• Exact Mass: 505.88
• IUPAC Name: 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine
• SMILES: C1CCC2=C(CC1)SC(=C1SC3=C(S1)SC(=C1SC4=C(OCCO4)S1)S3)S2
• InChI: InChI=1S/C17H14O2S8/c1-2-4-8-9(5-3-1)21-12(20-8)14-24-16-17(25-14)27-15(26-16)13-22-10-11(23-13)19-7-6-18-10/h1-7H2
• InChIKey: SHXOVWSKEYDRHJ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 18.46 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.83
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine?

The IUPAC name of 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine (CID 177493509) is 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine.

What is the SMILES notation for 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine?

The canonical SMILES for 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine is C1CCC2=C(CC1)SC(=C1SC3=C(S1)SC(=C1SC4=C(OCCO4)S1)S3)S2.

What is the InChIKey of 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine?

The InChIKey is SHXOVWSKEYDRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S8/c1-2-4-8-9(5-3-1)21-12(20-8)14-24-16-17(25-14)27-15(26-16)13-22-10-11(23-13)19-7-6-18-10/h1-7H2.

What are the key properties of 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine?

2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine has a molecular weight of 506.83 g/mol, XLogP of 8.64, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine is sourced from PubChem (CID 177493509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).