[2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol

C18H30O2S6 — CID 141049571

About [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol

[2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049571) has the molecular formula C18H30O2S6 and a molecular weight of 470.84 g/mol. Its IUPAC name is [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
• PubChem CID: 141049571
• Molecular Formula: C18H30O2S6
• Molecular Weight: 470.84 g/mol
• Exact Mass: 470.06
• IUPAC Name: [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
• SMILES: OCC1=CSC(CSCCCCCCCCSCC2SC=C(CO)S2)S1
• InChI: InChI=1S/C18H30O2S6/c19-9-15-11-23-17(25-15)13-21-7-5-3-1-2-4-6-8-22-14-18-24-12-16(10-20)26-18/h11-12,17-20H,1-10,13-14H2
• InChIKey: CMDKQNRQCGORIY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.84
LogP ≤ 5	6.07
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-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

The IUPAC name of [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol (CID 141049571) is [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol.

What is the SMILES notation for [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

The canonical SMILES for [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CSCCCCCCCCSCC2SC=C(CO)S2)S1.

What is the InChIKey of [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

The InChIKey is CMDKQNRQCGORIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S6/c19-9-15-11-23-17(25-15)13-21-7-5-3-1-2-4-6-8-22-14-18-24-12-16(10-20)26-18/h11-12,17-20H,1-10,13-14H2.

What are the key properties of [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?

[2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 470.84 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[8-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).