2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

C30H25F4NS — CID 170444195

About 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 170444195) has the molecular formula C30H25F4NS and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 170444195
• Molecular Formula: C30H25F4NS
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCC1CCc2c(cc(F)c(C#Cc3ccc(-c4cc(F)c(N=C=S)c(F)c4)c(C)c3)c2F)C1
• InChI: InChI=1S/C30H25F4NS/c1-3-4-5-19-7-10-24-21(13-19)14-26(31)25(29(24)34)11-8-20-6-9-23(18(2)12-20)22-15-27(32)30(35-17-36)28(33)16-22/h6,9,12,14-16,19H,3-5,7,10,13H2,1-2H3
• InChIKey: DIUAOLKWUUSVCT-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (CID 170444195) is 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2c(cc(F)c(C#Cc3ccc(-c4cc(F)c(N=C=S)c(F)c4)c(C)c3)c2F)C1.

What is the InChIKey of 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

The InChIKey is DIUAOLKWUUSVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NS/c1-3-4-5-19-7-10-24-21(13-19)14-26(31)25(29(24)34)11-8-20-6-9-23(18(2)12-20)22-15-27(32)30(35-17-36)28(33)16-22/h6,9,12,14-16,19H,3-5,7,10,13H2,1-2H3.

What are the key properties of 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 507.60 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 170444195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).