9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol

C13H20F8S — CID 89189088

IUPAC9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol
SMILESCC(F)(CC(CF)CC(CCCCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F8S/c1-11(15,13(19,20)21)7-9(8-14)6-10(12(16,17)18)4-2-3-5-22/h9-10,22H,2-8H2,1H3
InChIKeyHNQDTIPBFPOLBG-UHFFFAOYSA-N
MW360.35 g/mol
LogP5.92
Rot. Bonds9

About 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol

9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol (PubChem CID 89189088) has the molecular formula C13H20F8S and a molecular weight of 360.35 g/mol. Its IUPAC name is 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol.

Molecular Properties

Compound Name9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol
PubChem CID89189088
Molecular FormulaC13H20F8S
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol
SMILESCC(F)(CC(CF)CC(CCCCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F8S/c1-11(15,13(19,20)21)7-9(8-14)6-10(12(16,17)18)4-2-3-5-22/h9-10,22H,2-8H2,1H3
InChIKeyHNQDTIPBFPOLBG-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol?
The IUPAC name of 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol (CID 89189088) is 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol.
What is the SMILES notation for 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol?
The canonical SMILES for 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol is CC(F)(CC(CF)CC(CCCCS)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol?
The InChIKey is HNQDTIPBFPOLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F8S/c1-11(15,13(19,20)21)7-9(8-14)6-10(12(16,17)18)4-2-3-5-22/h9-10,22H,2-8H2,1H3.
What are the key properties of 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol?
9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol has a molecular weight of 360.35 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10,10-tetrafluoro-7-(fluoromethyl)-9-methyl-5-(trifluoromethyl)decane-1-thiol is sourced from PubChem (CID 89189088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).