S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate

C34H44O6S3 — CID 11643158

About S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate

S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate (PubChem CID 11643158) has the molecular formula C34H44O6S3 and a molecular weight of 644.92 g/mol. Its IUPAC name is S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate.

Molecular Properties

• Compound Name: S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
• PubChem CID: 11643158
• Molecular Formula: C34H44O6S3
• Molecular Weight: 644.92 g/mol
• Exact Mass: 644.23
• IUPAC Name: S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
• SMILES: CCCCCCCCSC(=O)[C@H](Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1
• InChI: InChI=1S/C34H44O6S3/c1-3-4-5-6-7-8-24-42-34(36)33(41-25-22-28-13-15-30(35)16-14-28)26-29-11-9-27(10-12-29)21-23-39-31-17-19-32(20-18-31)40-43(2,37)38/h9-20,33,35H,3-8,21-26H2,1-2H3/t33-/m0/s1
• InChIKey: WEZBLYCRMXJELQ-XIFFEERXSA-N
• XLogP: 7.86
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.92
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate?

The IUPAC name of S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate (CID 11643158) is S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate.

What is the SMILES notation for S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate?

The canonical SMILES for S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate is CCCCCCCCSC(=O)[C@H](Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1.

What is the InChIKey of S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate?

The InChIKey is WEZBLYCRMXJELQ-XIFFEERXSA-N. The full InChI is InChI=1S/C34H44O6S3/c1-3-4-5-6-7-8-24-42-34(36)33(41-25-22-28-13-15-30(35)16-14-28)26-29-11-9-27(10-12-29)21-23-39-31-17-19-32(20-18-31)40-43(2,37)38/h9-20,33,35H,3-8,21-26H2,1-2H3/t33-/m0/s1.

What are the key properties of S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate?

S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate has a molecular weight of 644.92 g/mol, XLogP of 7.86, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate is sourced from PubChem (CID 11643158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).