2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine

C15H8S6 — CID 177387708

IUPAC2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
SMILESC1=CC=CC=1C#CC1=CSC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C15H8S6/c1-2-4-10(3-1)5-6-11-9-18-14(19-11)15-20-12-13(21-15)17-8-7-16-12/h1-3,9H,7-8H2
InChIKeyPRRPDKJOVJXHJZ-UHFFFAOYSA-N
MW380.63 g/mol
LogP6.18
Rot. Bonds

About 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine

2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine (PubChem CID 177387708) has the molecular formula C15H8S6 and a molecular weight of 380.63 g/mol. Its IUPAC name is 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine.

Molecular Properties

Compound Name2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
PubChem CID177387708
Molecular FormulaC15H8S6
Molecular Weight380.63 g/mol
Exact Mass379.90
IUPAC Name2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
SMILESC1=CC=CC=1C#CC1=CSC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C15H8S6/c1-2-4-10(3-1)5-6-11-9-18-14(19-11)15-20-12-13(21-15)17-8-7-16-12/h1-3,9H,7-8H2
InChIKeyPRRPDKJOVJXHJZ-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The IUPAC name of 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine (CID 177387708) is 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine.
What is the SMILES notation for 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The canonical SMILES for 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine is C1=CC=CC=1C#CC1=CSC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The InChIKey is PRRPDKJOVJXHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8S6/c1-2-4-10(3-1)5-6-11-9-18-14(19-11)15-20-12-13(21-15)17-8-7-16-12/h1-3,9H,7-8H2.
What are the key properties of 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine has a molecular weight of 380.63 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopenta-1,2,4-trien-1-ylethynyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine is sourced from PubChem (CID 177387708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).