1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol

C13H13F15S — CID 87159417

About 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol

1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol (PubChem CID 87159417) has the molecular formula C13H13F15S and a molecular weight of 486.28 g/mol. Its IUPAC name is 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol.

Molecular Properties

• Compound Name: 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol
• PubChem CID: 87159417
• Molecular Formula: C13H13F15S
• Molecular Weight: 486.28 g/mol
• Exact Mass: 486.05
• IUPAC Name: 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol
• SMILES: FC(S)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H13F15S/c14-7(29)3-1-2-6(4-8(15,10(17,18)19)11(20,21)22)5-9(16,12(23,24)25)13(26,27)28/h6-7,29H,1-5H2
• InChIKey: GDGCIRMCRCZWRX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.28
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol?

The IUPAC name of 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol (CID 87159417) is 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol.

What is the SMILES notation for 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol?

The canonical SMILES for 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol is FC(S)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol?

The InChIKey is GDGCIRMCRCZWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15S/c14-7(29)3-1-2-6(4-8(15,10(17,18)19)11(20,21)22)5-9(16,12(23,24)25)13(26,27)28/h6-7,29H,1-5H2.

What are the key properties of 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol?

1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol has a molecular weight of 486.28 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,8,8,8-pentafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-thiol is sourced from PubChem (CID 87159417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).