6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol

C8H12F6S — CID 154159165

IUPAC6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol
SMILESCC(CC(CCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6S/c1-5(7(9,10)11)4-6(2-3-15)8(12,13)14/h5-6,15H,2-4H2,1H3
InChIKeyUSPQTKDWBXHFEF-UHFFFAOYSA-N
MW254.24 g/mol
LogP4.07
Rot. Bonds4

About 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol

6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol (PubChem CID 154159165) has the molecular formula C8H12F6S and a molecular weight of 254.24 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol.

Molecular Properties

Compound Name6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol
PubChem CID154159165
Molecular FormulaC8H12F6S
Molecular Weight254.24 g/mol
Exact Mass254.06
IUPAC Name6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol
SMILESCC(CC(CCS)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6S/c1-5(7(9,10)11)4-6(2-3-15)8(12,13)14/h5-6,15H,2-4H2,1H3
InChIKeyUSPQTKDWBXHFEF-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5,5-trifluoro-4-methylpentan-2-amine
CID 55254968
9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol
CID 59721655
7,8,8,8-tetrafluoro-3,7-bis(trifluoromethyl)octane-1-thiol
CID 143638102
3-fluorobutane-1-thiol
CID 57270000
4,4,4-trifluoro-3-methylbutan-1-amine
CID 10464414
1,1,1,5,5,5-hexafluoro-2-methylpentane;methane;1,1,1-trifluoro-3-(trifluoromethyl)pentane
CID 159118137
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
3-bromo-1,1,1-trifluoro-2-methylpropane
CID 71756869
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876
3,3,3-trifluoro-2-methylpropan-1-ol
CID 10148993
methane;1,1,1-trifluoro-2-methylhexane
CID 161476124
4,4,4-trifluoro-N,3-dimethylbutan-1-amine
CID 83682052

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol?
The IUPAC name of 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol (CID 154159165) is 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol.
What is the SMILES notation for 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol?
The canonical SMILES for 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol is CC(CC(CCS)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol?
The InChIKey is USPQTKDWBXHFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6S/c1-5(7(9,10)11)4-6(2-3-15)8(12,13)14/h5-6,15H,2-4H2,1H3.
What are the key properties of 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol?
6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol has a molecular weight of 254.24 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol is sourced from PubChem (CID 154159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).