[1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol

C12H22S14 — CID 87096285

About [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol

[1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol (PubChem CID 87096285) has the molecular formula C12H22S14 and a molecular weight of 615.25 g/mol. Its IUPAC name is [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol.

Molecular Properties

• Compound Name: [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol
• PubChem CID: 87096285
• Molecular Formula: C12H22S14
• Molecular Weight: 615.25 g/mol
• Exact Mass: 613.78
• IUPAC Name: [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol
• SMILES: SCSC(SCS)C(SCS)SC1SCSC1SC(SCS)C1SCS1
• InChI: InChI=1S/C12H22S14/c13-1-17-7(18-2-14)9(19-3-15)25-11-12(24-6-23-11)26-10(20-4-16)8-21-5-22-8/h7-16H,1-6H2
• InChIKey: ZMXGFLSYQYOHCN-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 0.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.25
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol?

The IUPAC name of [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol (CID 87096285) is [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol.

What is the SMILES notation for [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol?

The canonical SMILES for [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol is SCSC(SCS)C(SCS)SC1SCSC1SC(SCS)C1SCS1.

What is the InChIKey of [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol?

The InChIKey is ZMXGFLSYQYOHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S14/c13-1-17-7(18-2-14)9(19-3-15)25-11-12(24-6-23-11)26-10(20-4-16)8-21-5-22-8/h7-16H,1-6H2.

What are the key properties of [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol?

[1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol has a molecular weight of 615.25 g/mol, XLogP of 7.77, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol is sourced from PubChem (CID 87096285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).