3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C15H12F2N2S8 — CID 10505989

About 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 10505989) has the molecular formula C15H12F2N2S8 and a molecular weight of 514.81 g/mol. Its IUPAC name is 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 10505989
• Molecular Formula: C15H12F2N2S8
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.87
• IUPAC Name: 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: N#CCCSC1=C(SCCC#N)SC(=C2SC3=C(SCC(F)(F)CS3)S2)S1
• InChI: InChI=1S/C15H12F2N2S8/c16-15(17)7-22-11-12(23-8-15)27-14(26-11)13-24-9(20-5-1-3-18)10(25-13)21-6-2-4-19/h1-2,5-8H2
• InChIKey: LXPZWENHNOETQO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 47.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.81
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 10505989) is 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is N#CCCSC1=C(SCCC#N)SC(=C2SC3=C(SCC(F)(F)CS3)S2)S1.

What is the InChIKey of 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The InChIKey is LXPZWENHNOETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S8/c16-15(17)7-22-11-12(23-8-15)27-14(26-11)13-24-9(20-5-1-3-18)10(25-13)21-6-2-4-19/h1-2,5-8H2.

What are the key properties of 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 514.81 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-cyanoethylsulfanyl)-2-(6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 10505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).