2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol

C37H80S12Si2 — CID 167680304

IUPAC2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol
SMILESSCCSCCC[Si](CCCCCCC[Si](CCCSCCS)(CCCSCCS)CCCSCCS)(CCCSCCS)CCCSCCS
InChIInChI=1S/C37H80S12Si2/c38-12-24-44-18-6-32-50(33-7-19-45-25-13-39,34-8-20-46-26-14-40)30-4-2-1-3-5-31-51(35-9-21-47-27-15-41,36-10-22-48-28-16-42)37-11-23-49-29-17-43/h38-43H,1-37H2
InChIKeyKGKLBXMYAHSICG-UHFFFAOYSA-N
MW966.02 g/mol
LogP14.15
Rot. Bonds44

About 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol

2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol (PubChem CID 167680304) has the molecular formula C37H80S12Si2 and a molecular weight of 966.02 g/mol. Its IUPAC name is 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol
PubChem CID167680304
Molecular FormulaC37H80S12Si2
Molecular Weight966.02 g/mol
Exact Mass964.24
IUPAC Name2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol
SMILESSCCSCCC[Si](CCCCCCC[Si](CCCSCCS)(CCCSCCS)CCCSCCS)(CCCSCCS)CCCSCCS
InChIInChI=1S/C37H80S12Si2/c38-12-24-44-18-6-32-50(33-7-19-45-25-13-39,34-8-20-46-26-14-40)30-4-2-1-3-5-31-51(35-9-21-47-27-15-41,36-10-22-48-28-16-42)37-11-23-49-29-17-43/h38-43H,1-37H2
InChIKeyKGKLBXMYAHSICG-UHFFFAOYSA-N
XLogP14.15
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.02
LogP ≤ 514.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
2-dodecylsulfanylethanethiol
CID 19846581
2-butylsulfanylethanethiol
CID 3613970
2-[4-(disulfanyl)butylsulfanyl]ethanethiol
CID 150312826
tris(2-dodecylsulfanylethanethiol);stibane
CID 173397568
2-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
2-(2-sulfanylethyldisulfanyl)ethanethiol;2-(2-sulfanylethylsulfanyl)ethanethiol
CID 158899446
2-(sulfanylmethylsulfanyl)ethanethiol;3-(sulfanylmethylsulfanyl)propane-1-thiol
CID 160544641
2-(2-trimethoxysilylethylsulfanyl)ethanethiol
CID 57057435
2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol
CID 167690782
2-(2-aminoethylsulfanyl)ethanethiol
CID 12539289

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol?
The IUPAC name of 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol (CID 167680304) is 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol?
The canonical SMILES for 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol is SCCSCCC[Si](CCCCCCC[Si](CCCSCCS)(CCCSCCS)CCCSCCS)(CCCSCCS)CCCSCCS.
What is the InChIKey of 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol?
The InChIKey is KGKLBXMYAHSICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H80S12Si2/c38-12-24-44-18-6-32-50(33-7-19-45-25-13-39,34-8-20-46-26-14-40)30-4-2-1-3-5-31-51(35-9-21-47-27-15-41,36-10-22-48-28-16-42)37-11-23-49-29-17-43/h38-43H,1-37H2.
What are the key properties of 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol?
2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol has a molecular weight of 966.02 g/mol, XLogP of 14.15, 44 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[3-(2-sulfanylethylsulfanyl)propyl]-[7-[tris[3-(2-sulfanylethylsulfanyl)propyl]silyl]heptyl]silyl]propylsulfanyl]ethanethiol is sourced from PubChem (CID 167680304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).