3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C27H26F5N3O4S2 — CID 20693050

About 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 20693050) has the molecular formula C27H26F5N3O4S2 and a molecular weight of 615.65 g/mol. Its IUPAC name is 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 20693050
• Molecular Formula: C27H26F5N3O4S2
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.13
• IUPAC Name: 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(SC1COC(/C=C/C=C/c2ccc(S(=O)(F)=C(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C27H26F5N3O4S2/c1-18(27(36,15-35-17-33-16-34-35)23-11-8-20(28)12-24(23)29)40-21-13-38-25(39-14-21)5-3-2-4-19-6-9-22(10-7-19)41(32,37)26(30)31/h2-12,16-18,21,25,36H,13-15H2,1H3/b4-2+,5-3+
• InChIKey: XAMVNPNHQRFJDT-ZUVMSYQZSA-N
• XLogP: 5.13
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 20693050) is 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(SC1COC(/C=C/C=C/c2ccc(S(=O)(F)=C(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is XAMVNPNHQRFJDT-ZUVMSYQZSA-N. The full InChI is InChI=1S/C27H26F5N3O4S2/c1-18(27(36,15-35-17-33-16-34-35)23-11-8-20(28)12-24(23)29)40-21-13-38-25(39-14-21)5-3-2-4-19-6-9-22(10-7-19)41(32,37)26(30)31/h2-12,16-18,21,25,36H,13-15H2,1H3/b4-2+,5-3+.

What are the key properties of 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 615.65 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 20693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).