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

C32H37FO6S3 — CID 75047735

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

2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 75047735) has the molecular formula C32H37FO6S3 and a molecular weight of 632.84 g/mol. Its IUPAC name is 2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
• PubChem CID: 75047735
• Molecular Formula: C32H37FO6S3
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.17
• IUPAC Name: 2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
• SMILES: CC1=C(CC(=O)OCCOCCOC(=O)CCCCC2CCSS2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
• InChI: InChI=1S/C32H37FO6S3/c1-22-28(19-23-7-10-26(11-8-23)42(2)36)27-12-9-24(33)20-30(27)29(22)21-32(35)39-17-15-37-14-16-38-31(34)6-4-3-5-25-13-18-40-41-25/h7-12,19-20,25H,3-6,13-18,21H2,1-2H3
• InChIKey: ZBZBZTUNMOAURF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	7.10
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 75047735) is 2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

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

The canonical SMILES for 2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CC1=C(CC(=O)OCCOCCOC(=O)CCCCC2CCSS2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.

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

The InChIKey is ZBZBZTUNMOAURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO6S3/c1-22-28(19-23-7-10-26(11-8-23)42(2)36)27-12-9-24(33)20-30(27)29(22)21-32(35)39-17-15-37-14-16-38-31(34)6-4-3-5-25-13-18-40-41-25/h7-12,19-20,25H,3-6,13-18,21H2,1-2H3.

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

2-[2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 632.84 g/mol, XLogP of 7.10, 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-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 75047735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).