1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol

C34H34O5S2 — CID 90144573

About 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol

1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 90144573) has the molecular formula C34H34O5S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol
• PubChem CID: 90144573
• Molecular Formula: C34H34O5S2
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.18
• IUPAC Name: 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol
• SMILES: OC(COc1ccc(Cc2ccc(OCC3CS3)cc2)cc1)COc1ccc(Cc2ccc(OC3CS3)cc2)cc1
• InChI: InChI=1S/C34H34O5S2/c35-28(20-37-30-11-3-25(4-12-30)18-27-7-15-32(16-8-27)39-34-23-41-34)19-36-29-9-1-24(2-10-29)17-26-5-13-31(14-6-26)38-21-33-22-40-33/h1-16,28,33-35H,17-23H2
• InChIKey: YTZQZHMIZLCZKK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol (CID 90144573) is 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol is OC(COc1ccc(Cc2ccc(OCC3CS3)cc2)cc1)COc1ccc(Cc2ccc(OC3CS3)cc2)cc1.

What is the InChIKey of 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol?

The InChIKey is YTZQZHMIZLCZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O5S2/c35-28(20-37-30-11-3-25(4-12-30)18-27-7-15-32(16-8-27)39-34-23-41-34)19-36-29-9-1-24(2-10-29)17-26-5-13-31(14-6-26)38-21-33-22-40-33/h1-16,28,33-35H,17-23H2.

What are the key properties of 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol?

1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 586.78 g/mol, XLogP of 6.63, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 90144573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).