2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol

C12H26S8 — CID 87106223

IUPAC2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol
SMILESSCCSCCC(SCCS)C(SCCS)SCCS
InChIInChI=1S/C12H26S8/c13-2-7-17-6-1-11(18-8-3-14)12(19-9-4-15)20-10-5-16/h11-16H,1-10H2
InChIKeyQFPCPZXLNVVCKS-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.72
Rot. Bonds15

About 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol

2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol (PubChem CID 87106223) has the molecular formula C12H26S8 and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol
PubChem CID87106223
Molecular FormulaC12H26S8
Molecular Weight426.88 g/mol
Exact Mass425.98
IUPAC Name2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol
SMILESSCCSCCC(SCCS)C(SCCS)SCCS
InChIInChI=1S/C12H26S8/c13-2-7-17-6-1-11(18-8-3-14)12(19-9-4-15)20-10-5-16/h11-16H,1-10H2
InChIKeyQFPCPZXLNVVCKS-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
2-(2-sulfanylethyldisulfanyl)ethanethiol;2-(2-sulfanylethylsulfanyl)ethanethiol
CID 158899446
2-butylsulfanylethanethiol
CID 3613970
1-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propane-1,2,2-trithiol
CID 150355710
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol
CID 54441669
2-(2-aminoethylsulfanyl)ethanethiol
CID 12539289
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
2-dodecylsulfanylethanethiol
CID 19846581
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064
2-sulfanylethanol;2-(2-sulfanylethylsulfanyl)ethanol
CID 159661309
1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
tris(2-dodecylsulfanylethanethiol);stibane
CID 173397568

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol?
The IUPAC name of 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol (CID 87106223) is 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol?
The canonical SMILES for 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol is SCCSCCC(SCCS)C(SCCS)SCCS.
What is the InChIKey of 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol?
The InChIKey is QFPCPZXLNVVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S8/c13-2-7-17-6-1-11(18-8-3-14)12(19-9-4-15)20-10-5-16/h11-16H,1-10H2.
What are the key properties of 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol?
2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol has a molecular weight of 426.88 g/mol, XLogP of 4.72, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol is sourced from PubChem (CID 87106223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).