8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol

C11H18F6S — CID 58419034

IUPAC8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol
SMILESCC(C)(CC(CCCCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F6S/c1-9(2,11(15,16)17)7-8(10(12,13)14)5-3-4-6-18/h8,18H,3-7H2,1-2H3
InChIKeyWMEPAJKTGJJKMT-UHFFFAOYSA-N
MW296.32 g/mol
LogP5.24
Rot. Bonds6

About 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol

8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol (PubChem CID 58419034) has the molecular formula C11H18F6S and a molecular weight of 296.32 g/mol. Its IUPAC name is 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol.

Molecular Properties

Compound Name8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol
PubChem CID58419034
Molecular FormulaC11H18F6S
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol
SMILESCC(C)(CC(CCCCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F6S/c1-9(2,11(15,16)17)7-8(10(12,13)14)5-3-4-6-18/h8,18H,3-7H2,1-2H3
InChIKeyWMEPAJKTGJJKMT-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.32
LogP ≤ 55.24
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 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol?
The IUPAC name of 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol (CID 58419034) is 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol.
What is the SMILES notation for 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol?
The canonical SMILES for 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol is CC(C)(CC(CCCCS)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol?
The InChIKey is WMEPAJKTGJJKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6S/c1-9(2,11(15,16)17)7-8(10(12,13)14)5-3-4-6-18/h8,18H,3-7H2,1-2H3.
What are the key properties of 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol?
8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol has a molecular weight of 296.32 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octane-1-thiol is sourced from PubChem (CID 58419034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).