4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol

C18H25F15O3SSi — CID 87421934

About 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol

4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol (PubChem CID 87421934) has the molecular formula C18H25F15O3SSi and a molecular weight of 634.52 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol
• PubChem CID: 87421934
• Molecular Formula: C18H25F15O3SSi
• Molecular Weight: 634.52 g/mol
• Exact Mass: 634.11
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol
• SMILES: CCO[Si](CCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)F)(OCC)OCC
• InChI: InChI=1S/C18H25F15O3SSi/c1-4-34-38(35-5-2,36-6-3)8-7-9(37)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)12(21)10(19)11(20)13(22)23/h9-13,37H,4-8H2,1-3H3
• InChIKey: RCXVUQZWLUXYNV-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 27.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol (CID 87421934) is 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol is CCO[Si](CCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)F)(OCC)OCC.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol?

The InChIKey is RCXVUQZWLUXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F15O3SSi/c1-4-34-38(35-5-2,36-6-3)8-7-9(37)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)12(21)10(19)11(20)13(22)23/h9-13,37H,4-8H2,1-3H3.

What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol?

4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol has a molecular weight of 634.52 g/mol, XLogP of 7.18, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-pentadecafluoro-1-triethoxysilyldodecane-3-thiol is sourced from PubChem (CID 87421934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).