3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C12H11NS8 — CID 15274642

IUPAC3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESCSC1=C(SCCC#N)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H11NS8/c1-14-7-8(15-4-2-3-13)19-11(18-7)12-20-9-10(21-12)17-6-5-16-9/h2,4-6H2,1H3
InChIKeyQJOGQVDCSCSVHZ-UHFFFAOYSA-N
MW425.76 g/mol
LogP6.82
Rot. Bonds4

About 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 15274642) has the molecular formula C12H11NS8 and a molecular weight of 425.76 g/mol. Its IUPAC name is 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
PubChem CID15274642
Molecular FormulaC12H11NS8
Molecular Weight425.76 g/mol
Exact Mass424.87
IUPAC Name3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESCSC1=C(SCCC#N)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C12H11NS8/c1-14-7-8(15-4-2-3-13)19-11(18-7)12-20-9-10(21-12)17-6-5-16-9/h2,4-6H2,1H3
InChIKeyQJOGQVDCSCSVHZ-UHFFFAOYSA-N
XLogP6.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile with MolForge

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Related Compounds

3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101192290
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
3-[(2-methylidene-5-methylsulfanyl-1,3-dithiol-4-yl)sulfanyl]propanenitrile
CID 88860452
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
3-[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethyl)-1,3-dithiol-4-yl]propanenitrile
CID 101100172
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15274648
11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol
CID 101347308
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid
CID 102264393
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-sulfanyl-1,3-dithiol-2-ylidene]-5-sulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 88897448
2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
CID 102184672
3-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101253026

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 15274642) is 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CSC1=C(SCCC#N)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The InChIKey is QJOGQVDCSCSVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS8/c1-14-7-8(15-4-2-3-13)19-11(18-7)12-20-9-10(21-12)17-6-5-16-9/h2,4-6H2,1H3.
What are the key properties of 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 425.76 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 15274642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).