bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C26H38S9Si — CID 91034933

IUPACbis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCC[Si]1(CCCCCC)c2cc(C)sc2-c2sc(-c3ccc(C)s3)cc21.[3H]SS(=S)S([3H])(=S)=S
InChIInChI=1S/C26H36S3Si.H2S6/c1-5-7-9-11-15-30(16-12-10-8-6-2)23-17-20(4)28-25(23)26-24(30)18-22(29-26)21-14-13-19(3)27-21;1-5(2)6(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3;5H,(H,3,4)/i;5T/hT
InChIKeyVHXZKDNILAQGQV-XJAVQSICSA-N
MW671.30 g/mol
LogP8.96
Rot. Bonds13

About bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 91034933) has the molecular formula C26H38S9Si and a molecular weight of 671.30 g/mol. Its IUPAC name is bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Namebis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID91034933
Molecular FormulaC26H38S9Si
Molecular Weight671.30 g/mol
Exact Mass670.04
IUPAC Namebis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCC[Si]1(CCCCCC)c2cc(C)sc2-c2sc(-c3ccc(C)s3)cc21.[3H]SS(=S)S([3H])(=S)=S
InChIInChI=1S/C26H36S3Si.H2S6/c1-5-7-9-11-15-30(16-12-10-8-6-2)23-17-20(4)28-25(23)26-24(30)18-22(29-26)21-14-13-19(3)27-21;1-5(2)6(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3;5H,(H,3,4)/i;5T/hT
InChIKeyVHXZKDNILAQGQV-XJAVQSICSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.30
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 91034933) is bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCC[Si]1(CCCCCC)c2cc(C)sc2-c2sc(-c3ccc(C)s3)cc21.[3H]SS(=S)S([3H])(=S)=S.
What is the InChIKey of bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is VHXZKDNILAQGQV-XJAVQSICSA-N. The full InChI is InChI=1S/C26H36S3Si.H2S6/c1-5-7-9-11-15-30(16-12-10-8-6-2)23-17-20(4)28-25(23)26-24(30)18-22(29-26)21-14-13-19(3)27-21;1-5(2)6(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3;5H,(H,3,4)/i;5T/hT.
What are the key properties of bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 671.30 g/mol, XLogP of 8.96, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(sulfanylidene)-tritio-tritiosulfanylsulfinothioyl-λ6-sulfane;7,7-dihexyl-4-methyl-10-(5-methylthiophen-2-yl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 91034933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).