9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene

C39H30O3S2 — CID 137456468

About 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene

9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene (PubChem CID 137456468) has the molecular formula C39H30O3S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene.

Molecular Properties

• Compound Name: 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene
• PubChem CID: 137456468
• Molecular Formula: C39H30O3S2
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.16
• IUPAC Name: 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene
• SMILES: c1ccc2c(c1)Oc1ccccc1C2(c1ccc2cc(OCC3CS3)ccc2c1)c1ccc2cc(OCC3CS3)ccc2c1
• InChI: InChI=1S/C39H30O3S2/c1-3-7-37-35(5-1)39(36-6-2-4-8-38(36)42-37,29-13-9-27-19-31(15-11-25(27)17-29)40-21-33-23-43-33)30-14-10-28-20-32(16-12-26(28)18-30)41-22-34-24-44-34/h1-20,33-34H,21-24H2
• InChIKey: AVPWGWSESLUTAO-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 27.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene?

The IUPAC name of 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene (CID 137456468) is 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene.

What is the SMILES notation for 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene?

The canonical SMILES for 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene is c1ccc2c(c1)Oc1ccccc1C2(c1ccc2cc(OCC3CS3)ccc2c1)c1ccc2cc(OCC3CS3)ccc2c1.

What is the InChIKey of 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene?

The InChIKey is AVPWGWSESLUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O3S2/c1-3-7-37-35(5-1)39(36-6-2-4-8-38(36)42-37,29-13-9-27-19-31(15-11-25(27)17-29)40-21-33-23-43-33)30-14-10-28-20-32(16-12-26(28)18-30)41-22-34-24-44-34/h1-20,33-34H,21-24H2.

What are the key properties of 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene?

9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene has a molecular weight of 610.80 g/mol, XLogP of 9.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene is sourced from PubChem (CID 137456468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).