3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene

C₂₉H₃₆F₂O₂S — CID 154962458

About 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene

3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene (PubChem CID 154962458) has the molecular formula C₂₉H₃₆F₂O₂S and a molecular weight of 486.67 g/mol. Its IUPAC name is 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene.

Molecular Properties

• Compound Name: 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
• PubChem CID: 154962458
• Molecular Formula: C₂₉H₃₆F₂O₂S
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.24
• IUPAC Name: 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
• SMILES: CCCCCCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F
• InChI: InChI=1S/C29H36F2O2S/c1-2-3-4-5-16-32-24-14-12-22-23-13-15-25(27(31)29(23)34-28(22)26(24)30)33-18-21-10-8-20(9-11-21)17-19-6-7-19/h12-15,19-21H,2-11,16-18H2,1H3
• InChIKey: GPWAQBRMXROLSS-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?

The IUPAC name of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene (CID 154962458) is 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene.

What is the SMILES notation for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?

The canonical SMILES for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene is CCCCCCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F.

What is the InChIKey of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?

The InChIKey is GPWAQBRMXROLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2O2S/c1-2-3-4-5-16-32-24-14-12-22-23-13-15-25(27(31)29(23)34-28(22)26(24)30)33-18-21-10-8-20(9-11-21)17-19-6-7-19/h12-15,19-21H,2-11,16-18H2,1H3.

What are the key properties of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?

3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene has a molecular weight of 486.67 g/mol, XLogP of 9.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene is sourced from PubChem (CID 154962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154962458 — identifiers, structure, computed properties (public domain)

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