[2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol

C₁₃H₂₀O₂S₆ — CID 141049373

About [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol

[2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049373) has the molecular formula C₁₃H₂₀O₂S₆ and a molecular weight of 400.70 g/mol. Its IUPAC name is [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
• PubChem CID: 141049373
• Molecular Formula: C₁₃H₂₀O₂S₆
• Molecular Weight: 400.70 g/mol
• Exact Mass: 399.98
• IUPAC Name: [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
• SMILES: OCC1=CSC(CSCCCSCC2SC=C(CO)S2)S1
• InChI: InChI=1S/C13H20O2S6/c14-4-10-6-18-12(20-10)8-16-2-1-3-17-9-13-19-7-11(5-15)21-13/h6-7,12-15H,1-5,8-9H2
• InChIKey: LUCFWWSBGVHCEV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.70
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

The IUPAC name of [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol (CID 141049373) is [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol.

What is the SMILES notation for [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

The canonical SMILES for [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CSCCCSCC2SC=C(CO)S2)S1.

What is the InChIKey of [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

The InChIKey is LUCFWWSBGVHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S6/c14-4-10-6-18-12(20-10)8-16-2-1-3-17-9-13-19-7-11(5-15)21-13/h6-7,12-15H,1-5,8-9H2.

What are the key properties of [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

[2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 400.70 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141049373 — identifiers, structure, computed properties (public domain)

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