5,5,6,6,6-pentafluorohexane-1-thiol

C6H9F5S — CID 86761442

IUPAC5,5,6,6,6-pentafluorohexane-1-thiol
SMILESFC(F)(F)C(F)(F)CCCCS
InChIInChI=1S/C6H9F5S/c7-5(8,6(9,10)11)3-1-2-4-12/h12H,1-4H2
InChIKeyPQHKPTGZUZLGSX-UHFFFAOYSA-N
MW208.19 g/mol
LogP3.28
Rot. Bonds4

About 5,5,6,6,6-pentafluorohexane-1-thiol

5,5,6,6,6-pentafluorohexane-1-thiol (PubChem CID 86761442) has the molecular formula C6H9F5S and a molecular weight of 208.19 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexane-1-thiol.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexane-1-thiol
PubChem CID86761442
Molecular FormulaC6H9F5S
Molecular Weight208.19 g/mol
Exact Mass208.03
IUPAC Name5,5,6,6,6-pentafluorohexane-1-thiol
SMILESFC(F)(F)C(F)(F)CCCCS
InChIInChI=1S/C6H9F5S/c7-5(8,6(9,10)11)3-1-2-4-12/h12H,1-4H2
InChIKeyPQHKPTGZUZLGSX-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5,6,6,6-pentafluorohexane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Perfluorobutyl)ethanethiol
CID 109607
Hexanethiol, 6-fluoro-
CID 9853
3,3,4,4,4-Pentafluorobutane-1-thiol
CID 109606
4,4-Difluorocyclohexane-1-thiol
CID 117899709
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-1-thiol
CID 11364194
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1-thiol
CID 14492232
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecane-1-thiol
CID 15545311
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
5,5,5-Trifluoropentylmercaptan
CID 56604698
6,6,6-Trifluorohexylmercaptan
CID 56604702
2,2,3,3,4,4,5,5-Octafluoropentane-1-thiol
CID 57187058

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexane-1-thiol?
The IUPAC name of 5,5,6,6,6-pentafluorohexane-1-thiol (CID 86761442) is 5,5,6,6,6-pentafluorohexane-1-thiol.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexane-1-thiol?
The canonical SMILES for 5,5,6,6,6-pentafluorohexane-1-thiol is FC(F)(F)C(F)(F)CCCCS.
What is the InChIKey of 5,5,6,6,6-pentafluorohexane-1-thiol?
The InChIKey is PQHKPTGZUZLGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5S/c7-5(8,6(9,10)11)3-1-2-4-12/h12H,1-4H2.
What are the key properties of 5,5,6,6,6-pentafluorohexane-1-thiol?
5,5,6,6,6-pentafluorohexane-1-thiol has a molecular weight of 208.19 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexane-1-thiol is sourced from PubChem (CID 86761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).