[5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane

C21H29NOSSi — CID 100954887

About [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane

[5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane (PubChem CID 100954887) has the molecular formula C21H29NOSSi and a molecular weight of 371.62 g/mol. Its IUPAC name is [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane
• PubChem CID: 100954887
• Molecular Formula: C21H29NOSSi
• Molecular Weight: 371.62 g/mol
• Exact Mass: 371.17
• IUPAC Name: [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane
• SMILES: CC(C)(C)[C@H]1COC(C2C(Sc3ccccc3)=CC=C2[Si](C)(C)C)=N1
• InChI: InChI=1S/C21H29NOSSi/c1-21(2,3)18-14-23-20(22-18)19-16(12-13-17(19)25(4,5)6)24-15-10-8-7-9-11-15/h7-13,18-19H,14H2,1-6H3/t18-,19?/m1/s1
• InChIKey: ZUAREIBPCNRTAB-MRTLOADZSA-N
• XLogP: 5.94
• TPSA: 21.59 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane?

The IUPAC name of [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane (CID 100954887) is [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane.

What is the SMILES notation for [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane?

The canonical SMILES for [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane is CC(C)(C)[C@H]1COC(C2C(Sc3ccccc3)=CC=C2[Si](C)(C)C)=N1.

What is the InChIKey of [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane?

The InChIKey is ZUAREIBPCNRTAB-MRTLOADZSA-N. The full InChI is InChI=1S/C21H29NOSSi/c1-21(2,3)18-14-23-20(22-18)19-16(12-13-17(19)25(4,5)6)24-15-10-8-7-9-11-15/h7-13,18-19H,14H2,1-6H3/t18-,19?/m1/s1.

What are the key properties of [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane?

[5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane has a molecular weight of 371.62 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-phenylsulfanylcyclopenta-1,3-dien-1-yl]-trimethylsilane is sourced from PubChem (CID 100954887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).