1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol

C6H5F9S — CID 140806510

IUPAC1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C6H5F9S/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,16H,1H3
InChIKeyDTDXDRNCTCFMJE-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.77
Rot. Bonds4

About 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol

1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol (PubChem CID 140806510) has the molecular formula C6H5F9S and a molecular weight of 280.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol
PubChem CID140806510
Molecular FormulaC6H5F9S
Molecular Weight280.16 g/mol
Exact Mass280.00
IUPAC Name1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C6H5F9S/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,16H,1H3
InChIKeyDTDXDRNCTCFMJE-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.77
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

2-(Perfluorobutyl)ethanethiol
CID 109607
Heptadecafluoro-1-decanethiol
CID 87266937
Octafluoropentanethiol
CID 129814399
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane-1-thiol
CID 17888036
1,1,2,3,3,4,4,5,5,6,6,7,7-Tridecafluorooctane-1-thiol
CID 18402453
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluorononane-2-thiol
CID 21650710
1,1,2,2,3,3-Hexafluorobutane-1-thiol
CID 21652720
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-thiol
CID 23432632
1,1,2,2,3-Pentafluoropentane-1-thiol
CID 55274920
1,1,2,2,3,3,4,4,5,5,6,6,7-Tridecafluorooctane-1-thiol
CID 87198736
1,1,2,2,3,3,4,4,5,5,6-Undecafluorooctane-1-thiol
CID 87198803

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol (CID 140806510) is 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol?
The InChIKey is DTDXDRNCTCFMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9S/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,16H,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol?
1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol has a molecular weight of 280.16 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-thiol is sourced from PubChem (CID 140806510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).