5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran

C26H18OS2 — CID 176887451

About 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran

5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran (PubChem CID 176887451) has the molecular formula C26H18OS2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

• Compound Name: 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran
• PubChem CID: 176887451
• Molecular Formula: C26H18OS2
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.08
• IUPAC Name: 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran
• SMILES: c1ccc2c(c1)=c1c=2c2sc(CCc3ccc4c(c3)CCO4)cc2c2sccc12
• InChI: InChI=1S/C26H18OS2/c1-2-4-19-18(3-1)23-20-10-12-28-25(20)21-14-17(29-26(21)24(19)23)7-5-15-6-8-22-16(13-15)9-11-27-22/h1-4,6,8,10,12-14H,5,7,9,11H2
• InChIKey: MHTZSFUXZUHGQJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 9.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran?

The IUPAC name of 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran (CID 176887451) is 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran.

What is the SMILES notation for 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran?

The canonical SMILES for 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran is c1ccc2c(c1)=c1c=2c2sc(CCc3ccc4c(c3)CCO4)cc2c2sccc12.

What is the InChIKey of 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran?

The InChIKey is MHTZSFUXZUHGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18OS2/c1-2-4-19-18(3-1)23-20-10-12-28-25(20)21-14-17(29-26(21)24(19)23)7-5-15-6-8-22-16(13-15)9-11-27-22/h1-4,6,8,10,12-14H,5,7,9,11H2.

What are the key properties of 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran?

5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 410.56 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,8-dithiapentacyclo[10.6.0.02,6.07,11.013,18]octadeca-1(18),2(6),4,7(11),9,12,14,16-octaen-4-yl)ethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 176887451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).