7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol

C11H16F8S — CID 89189121

IUPAC7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol
SMILESCC(F)(CC(CF)CC(CCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F8S/c1-9(13,11(17,18)19)5-7(6-12)4-8(2-3-20)10(14,15)16/h7-8,20H,2-6H2,1H3
InChIKeyOOGXGELQSZAABQ-UHFFFAOYSA-N
MW332.30 g/mol
LogP5.14
Rot. Bonds7

About 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol

7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol (PubChem CID 89189121) has the molecular formula C11H16F8S and a molecular weight of 332.30 g/mol. Its IUPAC name is 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol.

Molecular Properties

Compound Name7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol
PubChem CID89189121
Molecular FormulaC11H16F8S
Molecular Weight332.30 g/mol
Exact Mass332.08
IUPAC Name7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol
SMILESCC(F)(CC(CF)CC(CCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F8S/c1-9(13,11(17,18)19)5-7(6-12)4-8(2-3-20)10(14,15)16/h7-8,20H,2-6H2,1H3
InChIKeyOOGXGELQSZAABQ-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.30
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol?
The IUPAC name of 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol (CID 89189121) is 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol.
What is the SMILES notation for 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol?
The canonical SMILES for 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol is CC(F)(CC(CF)CC(CCS)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol?
The InChIKey is OOGXGELQSZAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F8S/c1-9(13,11(17,18)19)5-7(6-12)4-8(2-3-20)10(14,15)16/h7-8,20H,2-6H2,1H3.
What are the key properties of 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol?
7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol has a molecular weight of 332.30 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8,8-tetrafluoro-5-(fluoromethyl)-7-methyl-3-(trifluoromethyl)octane-1-thiol is sourced from PubChem (CID 89189121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).