3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C22H28N2S8 — CID 90814328

About 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 90814328) has the molecular formula C22H28N2S8 and a molecular weight of 577.02 g/mol. Its IUPAC name is 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 90814328
• Molecular Formula: C22H28N2S8
• Molecular Weight: 577.02 g/mol
• Exact Mass: 576.00
• IUPAC Name: 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: N#CCCSC1=C(SCCC#N)SC(=C2SC3=C(SCCCCCCCCCCS3)S2)S1
• InChI: InChI=1S/C22H28N2S8/c23-11-9-15-27-19-20(28-16-10-12-24)32-22(31-19)21-29-17-18(30-21)26-14-8-6-4-2-1-3-5-7-13-25-17/h1-10,13-16H2
• InChIKey: CMTLRWWHMFVGQB-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 47.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.02
LogP ≤ 5	10.22
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-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 90814328) is 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is N#CCCSC1=C(SCCC#N)SC(=C2SC3=C(SCCCCCCCCCCS3)S2)S1.

What is the InChIKey of 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The InChIKey is CMTLRWWHMFVGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S8/c23-11-9-15-27-19-20(28-16-10-12-24)32-22(31-19)21-29-17-18(30-21)26-14-8-6-4-2-1-3-5-7-13-25-17/h1-10,13-16H2.

What are the key properties of 3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

3-[[5-(2-cyanoethylsulfanyl)-2-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 577.02 g/mol, XLogP of 10.22, 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-(2,13,15,17-tetrathiabicyclo[12.3.0]heptadec-1(14)-en-16-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 90814328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).