[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol

C24H44S16Si — CID 59426574

IUPAC[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS[Si](SCC2CSC(CS)CS2)(SCC2CSC(CS)CS2)SCC2CSC(CS)CS2)CS1
InChIInChI=1S/C24H44S16Si/c25-1-17-5-33-21(9-29-17)13-37-41(38-14-22-10-30-18(2-26)6-34-22,39-15-23-11-31-19(3-27)7-35-23)40-16-24-12-32-20(4-28)8-36-24/h17-28H,1-16H2
InChIKeyZRKSXAQMASRHNN-UHFFFAOYSA-N
MW873.77 g/mol
LogP8.94
Rot. Bonds16

About [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol

[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol (PubChem CID 59426574) has the molecular formula C24H44S16Si and a molecular weight of 873.77 g/mol. Its IUPAC name is [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Name[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
PubChem CID59426574
Molecular FormulaC24H44S16Si
Molecular Weight873.77 g/mol
Exact Mass871.87
IUPAC Name[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS[Si](SCC2CSC(CS)CS2)(SCC2CSC(CS)CS2)SCC2CSC(CS)CS2)CS1
InChIInChI=1S/C24H44S16Si/c25-1-17-5-33-21(9-29-17)13-37-41(38-14-22-10-30-18(2-26)6-34-22,39-15-23-11-31-19(3-27)7-35-23)40-16-24-12-32-20(4-28)8-36-24/h17-28H,1-16H2
InChIKeyZRKSXAQMASRHNN-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.77
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The IUPAC name of [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol (CID 59426574) is [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol is SCC1CSC(CS[Si](SCC2CSC(CS)CS2)(SCC2CSC(CS)CS2)SCC2CSC(CS)CS2)CS1.
What is the InChIKey of [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The InChIKey is ZRKSXAQMASRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44S16Si/c25-1-17-5-33-21(9-29-17)13-37-41(38-14-22-10-30-18(2-26)6-34-22,39-15-23-11-31-19(3-27)7-35-23)40-16-24-12-32-20(4-28)8-36-24/h17-28H,1-16H2.
What are the key properties of [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol has a molecular weight of 873.77 g/mol, XLogP of 8.94, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 59426574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).