3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol

C7H5F11S — CID 54019533

IUPAC3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)CCS
InChIInChI=1S/C7H5F11S/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2
InChIKeyKXZAPGZNPQWWTG-UHFFFAOYSA-N
MW330.16 g/mol
LogP4.41
Rot. Bonds4

About 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol

3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol (PubChem CID 54019533) has the molecular formula C7H5F11S and a molecular weight of 330.16 g/mol. Its IUPAC name is 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol.

Molecular Properties

Compound Name3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol
PubChem CID54019533
Molecular FormulaC7H5F11S
Molecular Weight330.16 g/mol
Exact Mass329.99
IUPAC Name3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)CCS
InChIInChI=1S/C7H5F11S/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2
InChIKeyKXZAPGZNPQWWTG-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6-octafluoro-8-sulfanyloctan-1-ol
CID 87063801
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol
CID 158646492
7,7,8,8,9,9,10,10,11,12,12,12-dodecafluoro-11-(trifluoromethyl)dodecan-1-ol
CID 54057329
1,1,2,2,3,3,3-heptafluoropropan-1-ol;1,1,2,2,3,3-hexafluoro-4-methylpentan-1-ol;3,3,4,4-tetrafluoro-5-methylhexane-1-thiol
CID 154660244
[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl]-trimethoxysilane
CID 25261174
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl]-trimethoxysilane
CID 25261329
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octan-1-ol
CID 139794551
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane
CID 139918549
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
CID 139903405
bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol
CID 87329577
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonoxy]-2-(trifluoromethyl)nonane
CID 141408599
1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane
CID 170095797

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol?
The IUPAC name of 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol (CID 54019533) is 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol.
What is the SMILES notation for 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol?
The canonical SMILES for 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol is FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)CCS.
What is the InChIKey of 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol?
The InChIKey is KXZAPGZNPQWWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F11S/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2.
What are the key properties of 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol?
3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol has a molecular weight of 330.16 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-thiol is sourced from PubChem (CID 54019533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).