[2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol

C16H26O2S6 — CID 141049598

About [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol

[2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049598) has the molecular formula C16H26O2S6 and a molecular weight of 442.78 g/mol. Its IUPAC name is [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol
• PubChem CID: 141049598
• Molecular Formula: C16H26O2S6
• Molecular Weight: 442.78 g/mol
• Exact Mass: 442.03
• IUPAC Name: [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol
• SMILES: OCC1=CSC(CCCSCCSCCCC2SC=C(CO)S2)S1
• InChI: InChI=1S/C16H26O2S6/c17-9-13-11-21-15(23-13)3-1-5-19-7-8-20-6-2-4-16-22-12-14(10-18)24-16/h11-12,15-18H,1-10H2
• InChIKey: LVIQECRTZLMOCM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.78
LogP ≤ 5	5.29
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-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol?

The IUPAC name of [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol (CID 141049598) is [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol.

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

The canonical SMILES for [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CCCSCCSCCCC2SC=C(CO)S2)S1.

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

The InChIKey is LVIQECRTZLMOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S6/c17-9-13-11-21-15(23-13)3-1-5-19-7-8-20-6-2-4-16-22-12-14(10-18)24-16/h11-12,15-18H,1-10H2.

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

[2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 442.78 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[3-[4-(hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).