2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol

C7H14S12 — CID 140519138

IUPAC2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol
SMILESSCC(SSS)SC1SCSC1SC(CS)SSS
InChIInChI=1S/C7H14S12/c8-1-4(16-18-10)14-6-7(13-3-12-6)15-5(2-9)17-19-11/h4-11H,1-3H2
InChIKeyTWMXIUZRAHFLFH-UHFFFAOYSA-N
MW482.99 g/mol
LogP6.51
Rot. Bonds10

About 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol

2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol (PubChem CID 140519138) has the molecular formula C7H14S12 and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol.

Molecular Properties

Compound Name2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol
PubChem CID140519138
Molecular FormulaC7H14S12
Molecular Weight482.99 g/mol
Exact Mass481.77
IUPAC Name2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol
SMILESSCC(SSS)SC1SCSC1SC(CS)SSS
InChIInChI=1S/C7H14S12/c8-1-4(16-18-10)14-6-7(13-3-12-6)15-5(2-9)17-19-11/h4-11H,1-3H2
InChIKeyTWMXIUZRAHFLFH-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.99
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol?
The IUPAC name of 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol (CID 140519138) is 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol.
What is the SMILES notation for 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol?
The canonical SMILES for 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol is SCC(SSS)SC1SCSC1SC(CS)SSS.
What is the InChIKey of 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol?
The InChIKey is TWMXIUZRAHFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S12/c8-1-4(16-18-10)14-6-7(13-3-12-6)15-5(2-9)17-19-11/h4-11H,1-3H2.
What are the key properties of 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol?
2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol has a molecular weight of 482.99 g/mol, XLogP of 6.51, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol is sourced from PubChem (CID 140519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).