2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

C32H39FO5S3 — CID 123797361

About 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 123797361) has the molecular formula C32H39FO5S3 and a molecular weight of 618.86 g/mol. Its IUPAC name is 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
• PubChem CID: 123797361
• Molecular Formula: C32H39FO5S3
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.19
• IUPAC Name: 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
• SMILES: CSc1ccc(C=C2CC(F)=CC3=C2CC(C)=C3CC(=O)OCCOCCOC(=O)CCCCC2CCSS2)cc1
• InChI: InChI=1S/C32H39FO5S3/c1-22-17-29-24(18-23-7-9-26(39-2)10-8-23)19-25(33)20-30(29)28(22)21-32(35)38-15-13-36-12-14-37-31(34)6-4-3-5-27-11-16-40-41-27/h7-10,18,20,27H,3-6,11-17,19,21H2,1-2H3
• InChIKey: RBJNEUJASCQNCN-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

The IUPAC name of 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 123797361) is 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

What is the SMILES notation for 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

The canonical SMILES for 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CSc1ccc(C=C2CC(F)=CC3=C2CC(C)=C3CC(=O)OCCOCCOC(=O)CCCCC2CCSS2)cc1.

What is the InChIKey of 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

The InChIKey is RBJNEUJASCQNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FO5S3/c1-22-17-29-24(18-23-7-9-26(39-2)10-8-23)19-25(33)20-30(29)28(22)21-32(35)38-15-13-36-12-14-37-31(34)6-4-3-5-27-11-16-40-41-27/h7-10,18,20,27H,3-6,11-17,19,21H2,1-2H3.

What are the key properties of 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?

2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 618.86 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[6-fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 123797361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).