3,3,4,4,5,5,6,6-octafluorohexane-1-thiol

C6H6F8S — CID 170689661

IUPAC3,3,4,4,5,5,6,6-octafluorohexane-1-thiol
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)CCS
InChIInChI=1S/C6H6F8S/c7-3(8)5(11,12)6(13,14)4(9,10)1-2-15/h3,15H,1-2H2
InChIKeyHUORGJQLITWORQ-UHFFFAOYSA-N
MW262.16 g/mol
LogP3.48
Rot. Bonds5

About 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol

3,3,4,4,5,5,6,6-octafluorohexane-1-thiol (PubChem CID 170689661) has the molecular formula C6H6F8S and a molecular weight of 262.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluorohexane-1-thiol
PubChem CID170689661
Molecular FormulaC6H6F8S
Molecular Weight262.16 g/mol
Exact Mass262.01
IUPAC Name3,3,4,4,5,5,6,6-octafluorohexane-1-thiol
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)CCS
InChIInChI=1S/C6H6F8S/c7-3(8)5(11,12)6(13,14)4(9,10)1-2-15/h3,15H,1-2H2
InChIKeyHUORGJQLITWORQ-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol (CID 170689661) is 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol is FC(F)C(F)(F)C(F)(F)C(F)(F)CCS.
What is the InChIKey of 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol?
The InChIKey is HUORGJQLITWORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F8S/c7-3(8)5(11,12)6(13,14)4(9,10)1-2-15/h3,15H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol?
3,3,4,4,5,5,6,6-octafluorohexane-1-thiol has a molecular weight of 262.16 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6-octafluorohexane-1-thiol is sourced from PubChem (CID 170689661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).