(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one

C20H37NO2S2Si — CID 58712847

About (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one

(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one (PubChem CID 58712847) has the molecular formula C20H37NO2S2Si and a molecular weight of 415.74 g/mol. Its IUPAC name is (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one
• PubChem CID: 58712847
• Molecular Formula: C20H37NO2S2Si
• Molecular Weight: 415.74 g/mol
• Exact Mass: 415.20
• IUPAC Name: (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one
• SMILES: C=CCCC[C@H](CC(=O)N1C(=S)SC[C@H]1C(C)C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C20H37NO2S2Si/c1-7-11-12-13-17(23-26(8-2,9-3)10-4)14-19(22)21-18(16(5)6)15-25-20(21)24/h7,16-18H,1,8-15H2,2-6H3/t17-,18+/m1/s1
• InChIKey: QWDFMBHKYZWVAD-MSOLQXFVSA-N
• XLogP: 6.01
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.74
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one?

The IUPAC name of (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one (CID 58712847) is (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one.

What is the SMILES notation for (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one?

The canonical SMILES for (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one is C=CCCC[C@H](CC(=O)N1C(=S)SC[C@H]1C(C)C)O[Si](CC)(CC)CC.

What is the InChIKey of (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one?

The InChIKey is QWDFMBHKYZWVAD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H37NO2S2Si/c1-7-11-12-13-17(23-26(8-2,9-3)10-4)14-19(22)21-18(16(5)6)15-25-20(21)24/h7,16-18H,1,8-15H2,2-6H3/t17-,18+/m1/s1.

What are the key properties of (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one?

(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one has a molecular weight of 415.74 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one is sourced from PubChem (CID 58712847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).