3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol

C6H5F9S — CID 87586545

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol
SMILESCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9S/c1-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h2,16H,1H3
InChIKeyYOECVZKCXUYBDP-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.77
Rot. Bonds3

About 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol

3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol (PubChem CID 87586545) has the molecular formula C6H5F9S and a molecular weight of 280.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol
PubChem CID87586545
Molecular FormulaC6H5F9S
Molecular Weight280.16 g/mol
Exact Mass280.00
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol
SMILESCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9S/c1-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h2,16H,1H3
InChIKeyYOECVZKCXUYBDP-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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
3,3,4,4,4-Pentafluorobutane-1-thiol
CID 109606
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
Nonafluoro-1-hexanethiol
CID 140806510
Octafluoropentanethiol
CID 129814399
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1-thiol
CID 14492232
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-2-thiol
CID 22463022
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-2-thiol
CID 54393940
1,1,2,2,3-Pentafluoropentane-1-thiol
CID 55274920
6,6,6-Trifluorohexylmercaptan
CID 56604702
3,3,4,4,4-Pentafluorobutane-2-thiol
CID 57032580

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol (CID 87586545) is 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol is CC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol?
The InChIKey is YOECVZKCXUYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9S/c1-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h2,16H,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol?
3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol has a molecular weight of 280.16 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexane-2-thiol is sourced from PubChem (CID 87586545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).