1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol

C22H34O4S6 — CID 90857090

About 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol

1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol (PubChem CID 90857090) has the molecular formula C22H34O4S6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol
• PubChem CID: 90857090
• Molecular Formula: C22H34O4S6
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.08
• IUPAC Name: 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol
• SMILES: CC(O)C(Oc1cccc(OCC(O)CCCSC2SCCS2)c1)SCCC1SCCS1
• InChI: InChI=1S/C22H34O4S6/c1-16(23)21(29-9-7-20-27-10-11-28-20)26-19-6-2-5-18(14-19)25-15-17(24)4-3-8-30-22-31-12-13-32-22/h2,5-6,14,16-17,20-24H,3-4,7-13,15H2,1H3
• InChIKey: KODIKXGEEIVWIQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol?

The IUPAC name of 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol (CID 90857090) is 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol.

What is the SMILES notation for 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol?

The canonical SMILES for 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol is CC(O)C(Oc1cccc(OCC(O)CCCSC2SCCS2)c1)SCCC1SCCS1.

What is the InChIKey of 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol?

The InChIKey is KODIKXGEEIVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4S6/c1-16(23)21(29-9-7-20-27-10-11-28-20)26-19-6-2-5-18(14-19)25-15-17(24)4-3-8-30-22-31-12-13-32-22/h2,5-6,14,16-17,20-24H,3-4,7-13,15H2,1H3.

What are the key properties of 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol?

1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol has a molecular weight of 554.91 g/mol, XLogP of 5.72, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol is sourced from PubChem (CID 90857090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).