2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol

C8H20S13 — CID 158925849

IUPAC2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol
SMILESSCSC(CS)S(SCS)(SCS)C(S)(SCS)SCS
InChIInChI=1S/C8H20S13/c9-1-7(16-2-10)21(19-5-13,20-6-14)8(15,17-3-11)18-4-12/h7,9-15H,1-6H2
InChIKeyJIKTYDBVWBYWCO-UHFFFAOYSA-N
MW533.12 g/mol
LogP6.52
Rot. Bonds13

About 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol

2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol (PubChem CID 158925849) has the molecular formula C8H20S13 and a molecular weight of 533.12 g/mol. Its IUPAC name is 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol.

Molecular Properties

Compound Name2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol
PubChem CID158925849
Molecular FormulaC8H20S13
Molecular Weight533.12 g/mol
Exact Mass531.79
IUPAC Name2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol
SMILESSCSC(CS)S(SCS)(SCS)C(S)(SCS)SCS
InChIInChI=1S/C8H20S13/c9-1-7(16-2-10)21(19-5-13,20-6-14)8(15,17-3-11)18-4-12/h7,9-15H,1-6H2
InChIKeyJIKTYDBVWBYWCO-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 56.52
H-Bond Donors ≤ 57
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'}

Analyze 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol?
The IUPAC name of 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol (CID 158925849) is 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol.
What is the SMILES notation for 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol?
The canonical SMILES for 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol is SCSC(CS)S(SCS)(SCS)C(S)(SCS)SCS.
What is the InChIKey of 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol?
The InChIKey is JIKTYDBVWBYWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20S13/c9-1-7(16-2-10)21(19-5-13,20-6-14)8(15,17-3-11)18-4-12/h7,9-15H,1-6H2.
What are the key properties of 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol?
2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol has a molecular weight of 533.12 g/mol, XLogP of 6.52, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol is sourced from PubChem (CID 158925849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).