2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile

C18H16N2O2S4 — CID 171055578

IUPAC2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CCSC2C2SC(C3SCC4C(=O)SC(=O)C43)CC12
InChIInChI=1S/C18H16N2O2S4/c19-4-7(5-20)12-8-1-2-23-14(8)15-9(12)3-11(25-15)16-13-10(6-24-16)17(21)26-18(13)22/h8-11,13-16H,1-3,6H2
InChIKeyXSGUUJRSGJEPNS-UHFFFAOYSA-N
MW420.61 g/mol
LogP3.10
Rot. Bonds1

About 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile

2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile (PubChem CID 171055578) has the molecular formula C18H16N2O2S4 and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
PubChem CID171055578
Molecular FormulaC18H16N2O2S4
Molecular Weight420.61 g/mol
Exact Mass420.01
IUPAC Name2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CCSC2C2SC(C3SCC4C(=O)SC(=O)C43)CC12
InChIInChI=1S/C18H16N2O2S4/c19-4-7(5-20)12-8-1-2-23-14(8)15-9(12)3-11(25-15)16-13-10(6-24-16)17(21)26-18(13)22/h8-11,13-16H,1-3,6H2
InChIKeyXSGUUJRSGJEPNS-UHFFFAOYSA-N
XLogP3.10
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
CID 171055576
3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one
CID 171055588
2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile
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2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 171055614
2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile
CID 173466433
2-(2-adamantylidene)propanedinitrile
CID 607730
2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
CID 88897276
2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile
CID 177390447
2-oxothiane-3-carbonitrile
CID 119098580
3-(1-hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile
CID 45100741
2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile
CID 637945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile (CID 171055578) is 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile is N#CC(C#N)=C1C2CCSC2C2SC(C3SCC4C(=O)SC(=O)C43)CC12.
What is the InChIKey of 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
The InChIKey is XSGUUJRSGJEPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S4/c19-4-7(5-20)12-8-1-2-23-14(8)15-9(12)3-11(25-15)16-13-10(6-24-16)17(21)26-18(13)22/h8-11,13-16H,1-3,6H2.
What are the key properties of 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile has a molecular weight of 420.61 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile is sourced from PubChem (CID 171055578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).