2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane

C39H30O2S2 — CID 140948264

About 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane

2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane (PubChem CID 140948264) has the molecular formula C39H30O2S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane.

Molecular Properties

• Compound Name: 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane
• PubChem CID: 140948264
• Molecular Formula: C39H30O2S2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.17
• IUPAC Name: 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane
• SMILES: c1ccc2cc3c(cc2c1)-c1ccc2ccccc2c1C3(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1
• InChI: InChI=1S/C39H30O2S2/c1-2-7-27-20-37-36(19-26(27)6-1)35-18-9-25-5-3-4-8-34(25)38(35)39(37,28-10-14-30(15-11-28)40-21-32-23-42-32)29-12-16-31(17-13-29)41-22-33-24-43-33/h1-20,32-33H,21-24H2
• InChIKey: BSZLVNMVAHHHNN-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane?

The IUPAC name of 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane (CID 140948264) is 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane.

What is the SMILES notation for 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane?

The canonical SMILES for 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane is c1ccc2cc3c(cc2c1)-c1ccc2ccccc2c1C3(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.

What is the InChIKey of 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane?

The InChIKey is BSZLVNMVAHHHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O2S2/c1-2-7-27-20-37-36(19-26(27)6-1)35-18-9-25-5-3-4-8-34(25)38(35)39(37,28-10-14-30(15-11-28)40-21-32-23-42-32)29-12-16-31(17-13-29)41-22-33-24-43-33/h1-20,32-33H,21-24H2.

What are the key properties of 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane?

2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane has a molecular weight of 594.80 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane is sourced from PubChem (CID 140948264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).