S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate

C16H9F21OS — CID 59892558

About S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate

S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate (PubChem CID 59892558) has the molecular formula C16H9F21OS and a molecular weight of 648.27 g/mol. Its IUPAC name is S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate
• PubChem CID: 59892558
• Molecular Formula: C16H9F21OS
• Molecular Weight: 648.27 g/mol
• Exact Mass: 648.00
• IUPAC Name: S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H9F21OS/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3
• InChIKey: SQHMDEJMUREZHX-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.27
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate?

The IUPAC name of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate (CID 59892558) is S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate.

What is the SMILES notation for S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate?

The canonical SMILES for S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate is C=C(C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate?

The InChIKey is SQHMDEJMUREZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F21OS/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3.

What are the key properties of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate?

S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate has a molecular weight of 648.27 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate is sourced from PubChem (CID 59892558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).